Structural Complex
Chemical ID: A1DB0
IUPAC Name: (5S,9R,21bP)-25-fluoro-3-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-9-methyl-7,8,9,10,14,15,16,19-octahydro-13H-5,9-methano-22,1-(metheno)pyrimido[4',5':9,10][1,3,8]oxadiazacyclononadecino[14,15-e]indazol-11(6H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC2CCCN(C2)c2nc(OCC34CCCN3CCC4)nc3cc(ccc23)-c2c(ccc3[nH]ncc23)CCCCO1
InChI: InChI=1S/C33H39N7O3/c41-32-35-24-7-3-14-39(20-24)30-25-10-8-23(29-22(6-1-2-17-42-32)9-11-27-26(29)19-34-38-27)18-28(25)36-31(37-30)43-21-33-12-4-15-40(33)16-5-13-33/h8-11,18-19,24H,1-7,12-17,20-21H2,(H,34,38)(H,35,41)/t24-/m1/s1
InChI Key: OWKAHHYFJBEERP-XMMPIXPASA-N
Physiochemical Descriptor:
Formula: C34 H39 F2 N7 O3
Molecular weight: 631.715
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 46
Systematic name
Program Version Descriptor
ACDLabs 14.52 (5S,9R,21bP)-25-fluoro-3-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-9-methyl-7,8,9,10,14,15,16,19-octahydro-13H-5,9-methano-22,1-(metheno)pyrimido[4',5':9,10][1,3,8]oxadiazacyclononadecino[14,15-e]indazol-11(6H)-one
OpenEye OEToolkits 3.1.0.0 (18~{R})-31-fluoranyl-25-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-methyl-15-oxa-5,6,17,22,24,26-hexazahexacyclo[25.3.1.1^{18,22}.0^{2,10}.0^{3,7}.0^{23,28}]dotriaconta-1(30),2(10),3(7),4,8,23,25,27(31),28-nonaen-16-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC1CC2(CCCN2C1)COc1nc2c3ccc(c(F)c3n1)c1c(CCCCOC(=O)NC3(C)CCCN2C3)ccc2[NH]ncc12
InChI InChI 1.06 InChI=1S/C34H39F2N7O3/c1-33-11-4-13-42(19-33)30-24-9-8-23(27-21(6-2-3-15-45-32(44)40-33)7-10-26-25(27)17-37-41-26)28(36)29(24)38-31(39-30)46-20-34-12-5-14-43(34)18-22(35)16-34/h7-10,17,22H,2-6,11-16,18-20H2,1H3,(H,37,41)(H,40,44)/t22-,33-,34+/m1/s1
InChIKey InChI 1.06 UGFJXOPXCUKURZ-NMUJKEQYSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@]12CCC[N@@](C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ccc36)c7c(CCCCOC(=O)N2)ccc8[nH]ncc78
SMILES CACTVS 3.385 C[C]12CCC[N](C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ccc36)c7c(CCCCOC(=O)N2)ccc8[nH]ncc78
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@]12CCCN(C1)c3c4ccc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)-c7c(ccc8c7cn[nH]8)CCCCOC(=O)N2
SMILES OpenEye OEToolkits 3.1.0.0 CC12CCCN(C1)c3c4ccc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)-c7c(ccc8c7cn[nH]8)CCCCOC(=O)N2
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