6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C20H21FN4O — CID 165395871

IUPAC6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@H]1[C@H](F)CN1c1nc2c(c(-c3ccc4c(c3)CCNC4=O)n1)CCC2
InChIInChI=1S/C20H21FN4O/c1-11-16(21)10-25(11)20-23-17-4-2-3-15(17)18(24-20)13-5-6-14-12(9-13)7-8-22-19(14)26/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,22,26)/t11-,16+/m0/s1
InChIKeyWHATVNXXZVFFOU-MEDUHNTESA-N
MW352.41 g/mol
LogP2.46
Rot. Bonds2

About 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 165395871) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID165395871
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@H]1[C@H](F)CN1c1nc2c(c(-c3ccc4c(c3)CCNC4=O)n1)CCC2
InChIInChI=1S/C20H21FN4O/c1-11-16(21)10-25(11)20-23-17-4-2-3-15(17)18(24-20)13-5-6-14-12(9-13)7-8-22-19(14)26/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,22,26)/t11-,16+/m0/s1
InChIKeyWHATVNXXZVFFOU-MEDUHNTESA-N
XLogP2.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71541719
6-[3-[4-(1,1-difluoroethyl)phenyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540076
[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
CID 71695913
2-amino-N-(2-(diethylamino)ethyl)-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxamide
CID 46889173
2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxamide
CID 46889205
2-amino-N-(1-isopropylpiperidin-4-yl)-5-oxo-4-phenyl-5H-indeno[1,2-d]pyrimidine-8-carboxamide
CID 46889206
2-amino-4-phenyl-8-(piperazine-1-carbonyl)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46889207
2-amino-4-(4-fluorophenyl)-8-(4-methylpiperazine-1-carbonyl)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46889228
2-amino-8-(4-ethylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46889230
2-amino-8-(4-isopropylpiperazine-1-carbonyl)-4-phenyl-5H-indeno[1,2-d]pyrimidin-5-one
CID 46889231
2-(ethylamino)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540075
2-(ethylamino)-6-[3-(4-methylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71541721

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 165395871) is 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is C[C@H]1[C@H](F)CN1c1nc2c(c(-c3ccc4c(c3)CCNC4=O)n1)CCC2.
What is the InChIKey of 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is WHATVNXXZVFFOU-MEDUHNTESA-N. The full InChI is InChI=1S/C20H21FN4O/c1-11-16(21)10-25(11)20-23-17-4-2-3-15(17)18(24-20)13-5-6-14-12(9-13)7-8-22-19(14)26/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,22,26)/t11-,16+/m0/s1.
What are the key properties of 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 352.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 165395871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).