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

C32H29F3N6O3 — CID 166551106

IUPAC8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H29F3N6O3/c1-2-21-23(34)7-4-17-10-24(42)37-28(25(17)21)29-26(35)27-22(12-36-29)30(40-14-19-5-6-20(15-40)44-19)39-31(38-27)43-16-32-8-3-9-41(32)13-18(33)11-32/h1,4,7,10,12,18-20H,3,5-6,8-9,11,13-16H2,(H,37,42)/t18-,19-,20+,32+/m1/s1
InChIKeyPKDPZUNVSCVXLJ-CHXUEPKASA-N
MW602.62 g/mol
LogP4.12
Rot. Bonds5

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

8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (PubChem CID 166551106) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
PubChem CID166551106
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H29F3N6O3/c1-2-21-23(34)7-4-17-10-24(42)37-28(25(17)21)29-26(35)27-22(12-36-29)30(40-14-19-5-6-20(15-40)44-19)39-31(38-27)43-16-32-8-3-9-41(32)13-18(33)11-32/h1,4,7,10,12,18-20H,3,5-6,8-9,11,13-16H2,(H,37,42)/t18-,19-,20+,32+/m1/s1
InChIKeyPKDPZUNVSCVXLJ-CHXUEPKASA-N
XLogP4.12
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The IUPAC name of 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (CID 166551106) is 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is C#Cc1c(F)ccc2cc(=O)[nH]c(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The InChIKey is PKDPZUNVSCVXLJ-CHXUEPKASA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-2-21-23(34)7-4-17-10-24(42)37-28(25(17)21)29-26(35)27-22(12-36-29)30(40-14-19-5-6-20(15-40)44-19)39-31(38-27)43-16-32-8-3-9-41(32)13-18(33)11-32/h1,4,7,10,12,18-20H,3,5-6,8-9,11,13-16H2,(H,37,42)/t18-,19-,20+,32+/m1/s1.
What are the key properties of 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one has a molecular weight of 602.62 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 166551106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).