1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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

C33H34F3N7O2 — CID 167191008

IUPAC1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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@@]56CCCN5CC(F)C6)nc(N5CCC6CNC(C6)C5)c4cc3F)c12
InChIInChI=1S/C33H34F3N7O2/c1-2-22-24(35)5-4-19-11-26(44)38-29(27(19)22)28-25(36)12-23-30(39-28)40-32(45-17-33-7-3-8-43(33)15-20(34)13-33)41-31(23)42-9-6-18-10-21(16-42)37-14-18/h2,4-5,11-12,18,20-21,37H,1,3,6-10,13-17H2,(H,38,44)/t18?,20?,21?,33-/m0/s1
InChIKeyJFBTUWGGHWQBEC-QDGDHSIJSA-N
MW617.68 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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 167191008) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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 CID167191008
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC Name1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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@@]56CCCN5CC(F)C6)nc(N5CCC6CNC(C6)C5)c4cc3F)c12
InChIInChI=1S/C33H34F3N7O2/c1-2-22-24(35)5-4-19-11-26(44)38-29(27(19)22)28-25(36)12-23-30(39-28)40-32(45-17-33-7-3-8-43(33)15-20(34)13-33)41-31(23)42-9-6-18-10-21(16-42)37-14-18/h2,4-5,11-12,18,20-21,37H,1,3,6-10,13-17H2,(H,38,44)/t18?,20?,21?,33-/m0/s1
InChIKeyJFBTUWGGHWQBEC-QDGDHSIJSA-N
XLogP4.60
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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 167191008) is 1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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@@]56CCCN5CC(F)C6)nc(N5CCC6CNC(C6)C5)c4cc3F)c12.
What is the InChIKey of 1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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 JFBTUWGGHWQBEC-QDGDHSIJSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-2-22-24(35)5-4-19-11-26(44)38-29(27(19)22)28-25(36)12-23-30(39-28)40-32(45-17-33-7-3-8-43(33)15-20(34)13-33)41-31(23)42-9-6-18-10-21(16-42)37-14-18/h2,4-5,11-12,18,20-21,37H,1,3,6-10,13-17H2,(H,38,44)/t18?,20?,21?,33-/m0/s1.
What are the key properties of 1-[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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 617.68 g/mol, XLogP of 4.60, 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[4.2.1]nonan-3-yl)-6-fluoro-2-[[(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 167191008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).