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-ethynyl-7-fluoro-2H-isoquinolin-3-one

C32H30F3N7O2 — CID 171725288

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-ethynyl-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/C32H30F3N7O2/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/h1,4,7,10-11,18-20,36H,3,5-6,8-9,12-16H2,(H,37,43)/t18-,19?,20?,32+/m1/s1
InChIKeyCDVLRZJJTMZKAW-ZKVHMQHHSA-N
MW601.63 g/mol
LogP3.69
Rot. Bonds5

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-ethynyl-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-ethynyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 171725288) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 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-ethynyl-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-ethynyl-7-fluoro-2H-isoquinolin-3-one
PubChem CID171725288
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
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-ethynyl-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/C32H30F3N7O2/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/h1,4,7,10-11,18-20,36H,3,5-6,8-9,12-16H2,(H,37,43)/t18-,19?,20?,32+/m1/s1
InChIKeyCDVLRZJJTMZKAW-ZKVHMQHHSA-N
XLogP3.69
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 53.69
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)-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-ethynyl-7-fluoro-2H-isoquinolin-3-one with MolForge

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Related Compounds

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
CID 162369735
US11453683, Example 179
CID 156124706
US11453683, Example 281
CID 156125086
US11453683, Example 189
CID 156125087
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521255
US20230339981, Example 195
CID 169314951
US20230339981, Example 173
CID 169315018
US20230339981, Example 166
CID 169315021
US20230339981, Example 175
CID 169315141
US20230339981, Example 76
CID 169315164
US20230339981, Example 95
CID 169315286
US20230339981, Example 171
CID 169315304

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-ethynyl-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-ethynyl-7-fluoro-2H-isoquinolin-3-one (CID 171725288) 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-ethynyl-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-ethynyl-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-ethynyl-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-ethynyl-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is CDVLRZJJTMZKAW-ZKVHMQHHSA-N. The full InChI is InChI=1S/C32H30F3N7O2/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/h1,4,7,10-11,18-20,36H,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-ethynyl-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-ethynyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 601.63 g/mol, XLogP of 3.69, 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)-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-ethynyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 171725288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).