1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one

C32H32F3N7O2 — CID 167190797

IUPAC1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one
SMILESC=Cc1c(F)ccc2cc(=O)[nH]c(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cc3F)c12
InChIInChI=1S/C32H32F3N7O2/c1-2-21-23(34)7-4-17-10-25(43)37-28(26(17)21)27-24(35)11-22-29(38-27)39-31(40-30(22)41-14-19-5-6-20(15-41)36-19)44-16-32-8-3-9-42(32)13-18(33)12-32/h2,4,7,10-11,18-20,36H,1,3,5-6,8-9,12-16H2,(H,37,43)/t18-,19?,20?,32+/m1/s1
InChIKeyRTOIECOIHXLGEY-ZKVHMQHHSA-N
MW603.65 g/mol
LogP4.35
Rot. Bonds6

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 167190797) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one
PubChem CID167190797
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one
SMILESC=Cc1c(F)ccc2cc(=O)[nH]c(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cc3F)c12
InChIInChI=1S/C32H32F3N7O2/c1-2-21-23(34)7-4-17-10-25(43)37-28(26(17)21)27-24(35)11-22-29(38-27)39-31(40-30(22)41-14-19-5-6-20(15-41)36-19)44-16-32-8-3-9-42(32)13-18(33)12-32/h2,4,7,10-11,18-20,36H,1,3,5-6,8-9,12-16H2,(H,37,43)/t18-,19?,20?,32+/m1/s1
InChIKeyRTOIECOIHXLGEY-ZKVHMQHHSA-N
XLogP4.35
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one (CID 167190797) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one is C=Cc1c(F)ccc2cc(=O)[nH]c(-c3nc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cc3F)c12.
What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is RTOIECOIHXLGEY-ZKVHMQHHSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-2-21-23(34)7-4-17-10-25(43)37-28(26(17)21)27-24(35)11-22-29(38-27)39-31(40-30(22)41-14-19-5-6-20(15-41)36-19)44-16-32-8-3-9-42(32)13-18(33)12-32/h2,4,7,10-11,18-20,36H,1,3,5-6,8-9,12-16H2,(H,37,43)/t18-,19?,20?,32+/m1/s1.
What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one?
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 603.65 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-8-ethenyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 167190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).