ISDA: 8WB1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W3T

IUPAC Name: 1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5C[C@H]6CC[C@@H](C5)N6)c4cn3)cccc2c1

InChI: InChI=1S/C31H34N6O/c1-2-8-24-21(6-1)7-3-9-25(24)27-16-28-26(17-32-27)29(36-18-22-10-11-23(19-36)33-22)35-30(34-28)38-20-31-12-4-14-37(31)15-5-13-31/h1-3,6-9,16-17,22-23,33H,4-5,10-15,18-20H2/t22-,23+

InChI Key: ISRJTEANAKLOSV-ZRZAMGCNSA-N

Physiochemical Descriptor:

Formula: C35 H33 F3 N6 O3

Molecular weight: 642.670

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 47

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1
InChIKey	InChI	1.06	WZSXTLIRLWGGQT-BEOMGMIOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1[C@H]2CC[C@@H]1CN(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78
SMILES	CACTVS	3.385	CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1C2CCC1CN(C2)c3c4cnc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)O

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