6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one

C20H18F2N4O2 — CID 165395816

IUPAC6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(=O)[nH]ccc3c2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H18F2N4O2/c1-10-15(27)9-26(10)19-24-16(14-4-6-20(21,22)17(14)25-19)12-2-3-13-11(8-12)5-7-23-18(13)28/h2-3,5,7-8,10,15,27H,4,6,9H2,1H3,(H,23,28)/t10-,15+/m0/s1
InChIKeyXFTPVJWAJQQVIP-ZUZCIYMTSA-N
MW384.39 g/mol
LogP2.59
Rot. Bonds2

About 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one

6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one (PubChem CID 165395816) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one
PubChem CID165395816
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(=O)[nH]ccc3c2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H18F2N4O2/c1-10-15(27)9-26(10)19-24-16(14-4-6-20(21,22)17(14)25-19)12-2-3-13-11(8-12)5-7-23-18(13)28/h2-3,5,7-8,10,15,27H,4,6,9H2,1H3,(H,23,28)/t10-,15+/m0/s1
InChIKeyXFTPVJWAJQQVIP-ZUZCIYMTSA-N
XLogP2.59
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one (CID 165395816) is 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one is C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(=O)[nH]ccc3c2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
The InChIKey is XFTPVJWAJQQVIP-ZUZCIYMTSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-10-15(27)9-26(10)19-24-16(14-4-6-20(21,22)17(14)25-19)12-2-3-13-11(8-12)5-7-23-18(13)28/h2-3,5,7-8,10,15,27H,4,6,9H2,1H3,(H,23,28)/t10-,15+/m0/s1.
What are the key properties of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one has a molecular weight of 384.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 165395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).