(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one

C18H17ClN2O2 — CID 59995806

IUPAC(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc(=O)n2c1N[C@H]1CCCC[C@@H]12
InChIInChI=1S/C18H17ClN2O2/c19-12-7-5-11(6-8-12)17(23)13-9-10-16(22)21-15-4-2-1-3-14(15)20-18(13)21/h5-10,14-15,20H,1-4H2/t14-,15-/m0/s1
InChIKeyVFSFKLITDHRNND-GJZGRUSLSA-N
MW328.80 g/mol
LogP3.64
Rot. Bonds2

About (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one

(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one (PubChem CID 59995806) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
PubChem CID59995806
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
SMILESO=C(c1ccc(Cl)cc1)c1ccc(=O)n2c1N[C@H]1CCCC[C@@H]12
InChIInChI=1S/C18H17ClN2O2/c19-12-7-5-11(6-8-12)17(23)13-9-10-16(22)21-15-4-2-1-3-14(15)20-18(13)21/h5-10,14-15,20H,1-4H2/t14-,15-/m0/s1
InChIKeyVFSFKLITDHRNND-GJZGRUSLSA-N
XLogP3.64
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369304
9-(4-chlorobenzoyl)-1-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one
CID 10266940
2-(4-chlorobenzoyl)-N-cyclopentylbenzamide
CID 11841269
2-(4-chlorobenzoyl)-N-cycloheptylbenzamide
CID 11841438
(4-chlorophenyl)-[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]methanone
CID 55583894
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
2-[1-(4-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79538176
2-(4-chlorobenzoyl)-N-(dicyclopropylmethyl)benzamide
CID 55536405
(4-chlorophenyl)-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]methanone
CID 125473639
12-(4-chlorobenzoyl)spiro[1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12-pentaene-11,3'-1H-indole]-2',9-dione
CID 71814770
2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
The IUPAC name of (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one (CID 59995806) is (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
The canonical SMILES for (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one is O=C(c1ccc(Cl)cc1)c1ccc(=O)n2c1N[C@H]1CCCC[C@@H]12.
What is the InChIKey of (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
The InChIKey is VFSFKLITDHRNND-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-12-7-5-11(6-8-12)17(23)13-9-10-16(22)21-15-4-2-1-3-14(15)20-18(13)21/h5-10,14-15,20H,1-4H2/t14-,15-/m0/s1.
What are the key properties of (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
(5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one has a molecular weight of 328.80 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-4-(4-chlorobenzoyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 59995806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).