(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one

C20H22N2O — CID 162399827

IUPAC(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one
SMILESO=C1[C@H](c2ccccc2)N2CCCCC[C@H]2N1c1ccccc1
InChIInChI=1S/C20H22N2O/c23-20-19(16-10-4-1-5-11-16)21-15-9-3-8-14-18(21)22(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19+/m1/s1
InChIKeyAKENBVABCIMJQW-MOPGFXCFSA-N
MW306.41 g/mol
LogP3.98
Rot. Bonds2

About (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one

(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one (PubChem CID 162399827) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one.

Molecular Properties

Compound Name(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one
PubChem CID162399827
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one
SMILESO=C1[C@H](c2ccccc2)N2CCCCC[C@H]2N1c1ccccc1
InChIInChI=1S/C20H22N2O/c23-20-19(16-10-4-1-5-11-16)21-15-9-3-8-14-18(21)22(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19+/m1/s1
InChIKeyAKENBVABCIMJQW-MOPGFXCFSA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,3,5-Triphenylimidazolidine-2,4-dione
CID 11609579
N-[(2-oxopyrrolidin-1-yl)methyl]-N-phenylbenzamide
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3-Benzoyl-1-phenylimidazolidine-2,4-dione
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CID 666082
(10aS)-2-(2-methylphenyl)-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione
CID 667195
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-phenylacetamide
CID 2997550
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(2-fluorophenyl)acetamide
CID 4796296
2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 5217376
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(3-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one?
The IUPAC name of (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one (CID 162399827) is (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one.
What is the SMILES notation for (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one?
The canonical SMILES for (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one is O=C1[C@H](c2ccccc2)N2CCCCC[C@H]2N1c1ccccc1.
What is the InChIKey of (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one?
The InChIKey is AKENBVABCIMJQW-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22N2O/c23-20-19(16-10-4-1-5-11-16)21-15-9-3-8-14-18(21)22(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19+/m1/s1.
What are the key properties of (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one?
(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one has a molecular weight of 306.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one is sourced from PubChem (CID 162399827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).