Structural Complex
Chemical ID: A1C3N
IUPAC Name: (10R,14S,21P)-3,25-difluoro-16-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-23-hydroxy-10-methyl-5,6,10,11,12,13-hexahydro-4H-10,14-methano-21,18-(metheno)naphtho[1,8-no]pyrimido[4,5-i][1,3,8,12]oxatriazacyclononadecin-8(9H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC2CCCN(C2)c2nc(OCC34CCCN3CCC4)nc3cc(ncc23)-c2cccc3cccc(c23)CCCO1
InChI: InChI=1S/C34H38N6O3/c41-33-36-25-11-3-15-39(21-25)31-27-20-35-28(26-12-2-9-23-7-1-8-24(30(23)26)10-4-18-42-33)19-29(27)37-32(38-31)43-22-34-13-5-16-40(34)17-6-14-34/h1-2,7-9,12,19-20,25H,3-6,10-11,13-18,21-22H2,(H,36,41)/t25-/m1/s1
InChI Key: PDIJSGLJXUTXSX-RUZDIDTESA-N
Physiochemical Descriptor:
Formula: C35 H37 F3 N6 O4
Molecular weight: 662.701
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 48
Systematic name
Program Version Descriptor
ACDLabs 14.52 (10R,14S,21P)-3,25-difluoro-16-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-23-hydroxy-10-methyl-5,6,10,11,12,13-hexahydro-4H-10,14-methano-21,18-(metheno)naphtho[1,8-no]pyrimido[4,5-i][1,3,8,12]oxatriazacyclononadecin-8(9H)-one
OpenEye OEToolkits 3.1.0.0 (11~{S},15~{R})-23,32-bis(fluoranyl)-8-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-28-oxidanyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.1^{2,6}.1^{11,15}.0^{5,10}.0^{26,30}]dotriaconta-1(29),2,4,6(32),7,9,22(30),23,25,27-decaen-17-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC1CC2(CCCN2C1)COc1nc2N3CCCC(C)(NC(=O)OCCCc4c(F)ccc5cc(O)cc(c54)c4ncc2c(n1)c4F)C3
InChI InChI 1.06 InChI=1S/C35H37F3N6O4/c1-34-8-3-10-43(18-34)31-25-16-39-29(28(38)30(25)40-32(41-31)48-19-35-9-4-11-44(35)17-21(36)15-35)24-14-22(45)13-20-6-7-26(37)23(27(20)24)5-2-12-47-33(46)42-34/h6-7,13-14,16,21,45H,2-5,8-12,15,17-19H2,1H3,(H,42,46)/t21-,34-,35+/m1/s1
InChIKey InChI 1.06 MPOACACPVZTNNC-CRWXXVDISA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@]12CCC[N@@](C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(CCCOC(=O)N2)c78
SMILES CACTVS 3.385 C[C]12CCC[N](C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(CCCOC(=O)N2)c78
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@]12CCC[N@@](C1)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)-c7cc(cc8c7c(c(cc8)F)CCCOC(=O)N2)O
SMILES OpenEye OEToolkits 3.1.0.0 CC12CCCN(C1)c3c4cnc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)-c7cc(cc8c7c(c(cc8)F)CCCOC(=O)N2)O
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