(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one

C18H15FN2O2 — CID 142256939

IUPAC(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one
SMILESO=C(c1cccc(F)c1)c1ccc(=O)n2c1N=C1CCCC[C@@H]12
InChIInChI=1S/C18H15FN2O2/c19-12-5-3-4-11(10-12)17(23)13-8-9-16(22)21-15-7-2-1-6-14(15)20-18(13)21/h3-5,8-10,15H,1-2,6-7H2/t15-/m0/s1
InChIKeyYQRGHJIWEUILTI-HNNXBMFYSA-N
MW310.33 g/mol
LogP3.42
Rot. Bonds2

About (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one

(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one (PubChem CID 142256939) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one
PubChem CID142256939
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one
SMILESO=C(c1cccc(F)c1)c1ccc(=O)n2c1N=C1CCCC[C@@H]12
InChIInChI=1S/C18H15FN2O2/c19-12-5-3-4-11(10-12)17(23)13-8-9-16(22)21-15-7-2-1-6-14(15)20-18(13)21/h3-5,8-10,15H,1-2,6-7H2/t15-/m0/s1
InChIKeyYQRGHJIWEUILTI-HNNXBMFYSA-N
XLogP3.42
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one with MolForge

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Related Compounds

2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide
CID 163410081
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one
CID 24870726
[2,4-Diphenyl-5-(trifluoromethyl)-2,4-dihydroimidazol-3-yl]-phenylmethanone
CID 85701008
4-(2-Fluorophenyl)-2,5,8-triazatricyclo[7.5.0.02,6]tetradeca-4,6,8,11,13-pentaen-3-one
CID 57311158
6-Amino-5-(4-fluorobenzoyl)-1-(4-oxo-cyclohexyl)-1H-pyridin-2-one
CID 57658425
3-cyclohexyl-1-[3-(3-fluorophenyl)-2-oxopropyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-dione
CID 160048749
4-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-one
CID 172755561
6-Amino-1-cyclohexyl-5-(4-fluorobenzoyl)pyridin-2-one
CID 174667926
7,9-Dimethyl-2-phenyl-4-prop-2-enyl-1,4-diazaspiro[4.5]deca-1,6,9-triene-3,8-dione
CID 46833032
Phenyl-[2-phenyl-5-(trifluoromethyl)-2,4-dihydroimidazol-3-yl]methanone
CID 15325215
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-3aH-benzimidazol-2-one
CID 24871040
1-[2-(3-Fluorophenyl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 62017503

Frequently Asked Questions

What is the IUPAC name of (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one?
The IUPAC name of (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one (CID 142256939) is (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one?
The canonical SMILES for (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one is O=C(c1cccc(F)c1)c1ccc(=O)n2c1N=C1CCCC[C@@H]12.
What is the InChIKey of (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one?
The InChIKey is YQRGHJIWEUILTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-12-5-3-4-11(10-12)17(23)13-8-9-16(22)21-15-7-2-1-6-14(15)20-18(13)21/h3-5,8-10,15H,1-2,6-7H2/t15-/m0/s1.
What are the key properties of (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one?
(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one has a molecular weight of 310.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 142256939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).