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

C32H31F2N7O2 — CID 167190802

IUPAC1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cn3)c12
InChIInChI=1S/C32H31F2N7O2/c1-2-22-24(34)7-4-18-10-27(42)38-29(28(18)22)26-11-25-23(13-35-26)30(40-15-20-5-6-21(16-40)36-20)39-31(37-25)43-17-32-8-3-9-41(32)14-19(33)12-32/h1,4,7,10-11,13,19-21,36H,3,5-6,8-9,12,14-17H2,(H,38,42)/t19-,20?,21?,32+/m1/s1
InChIKeyUYQJKYOIRBEYHS-CYCBOSICSA-N
MW583.64 g/mol
LogP3.55
Rot. Bonds5

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

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 167190802) has the molecular formula C32H31F2N7O2 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
PubChem CID167190802
Molecular FormulaC32H31F2N7O2
Molecular Weight583.64 g/mol
Exact Mass583.25
IUPAC Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cn3)c12
InChIInChI=1S/C32H31F2N7O2/c1-2-22-24(34)7-4-18-10-27(42)38-29(28(18)22)26-11-25-23(13-35-26)30(40-15-20-5-6-21(16-40)36-20)39-31(37-25)43-17-32-8-3-9-41(32)14-19(33)12-32/h1,4,7,10-11,13,19-21,36H,3,5-6,8-9,12,14-17H2,(H,38,42)/t19-,20?,21?,32+/m1/s1
InChIKeyUYQJKYOIRBEYHS-CYCBOSICSA-N
XLogP3.55
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-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)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 167190802) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is C#Cc1c(F)ccc2cc(=O)[nH]c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cn3)c12.
What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is UYQJKYOIRBEYHS-CYCBOSICSA-N. The full InChI is InChI=1S/C32H31F2N7O2/c1-2-22-24(34)7-4-18-10-27(42)38-29(28(18)22)26-11-25-23(13-35-26)30(40-15-20-5-6-21(16-40)36-20)39-31(37-25)43-17-32-8-3-9-41(32)14-19(33)12-32/h1,4,7,10-11,13,19-21,36H,3,5-6,8-9,12,14-17H2,(H,38,42)/t19-,20?,21?,32+/m1/s1.
What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one?
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 583.64 g/mol, XLogP of 3.55, 5 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)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 167190802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).