1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one

C27H23NO4 — CID 134832544

IUPAC1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(C(=O)N2CC3C(C(C)=O)(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO4/c1-18(29)26-23(17-28(25(26)31)24(30)19-13-15-22(32-2)16-14-19)27(26,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23H,17H2,1-2H3
InChIKeyZTNDSBBFJOOXKV-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.87
Rot. Bonds5

About 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one

1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 134832544) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID134832544
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(C(=O)N2CC3C(C(C)=O)(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO4/c1-18(29)26-23(17-28(25(26)31)24(30)19-13-15-22(32-2)16-14-19)27(26,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23H,17H2,1-2H3
InChIKeyZTNDSBBFJOOXKV-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxybenzoyl)-4-phenylpyrrolidin-2-one
CID 3537198
ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 1379104
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 110709476
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
(2S,5R)-1-benzoyl-5-(4-methoxyphenyl)-2-propan-2-yl-1,3-diazinan-4-one
CID 50905196
[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-phenoxyphenyl)methanone
CID 122331396
(4-methoxyphenyl)-(2-methyl-5-phenyl-1,3-oxazolidin-3-yl)methanone
CID 110740536

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one (CID 134832544) is 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one is COc1ccc(C(=O)N2CC3C(C(C)=O)(C2=O)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is ZTNDSBBFJOOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-18(29)26-23(17-28(25(26)31)24(30)19-13-15-22(32-2)16-14-19)27(26,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,23H,17H2,1-2H3.
What are the key properties of 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one?
1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 425.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 134832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).