(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide

C23H23NO4 — CID 11898967

IUPAC(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
SMILESCc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@@H]3C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23NO4/c1-13-9-11-14(12-10-13)24-20(26)23-17(18(23)19(25)22(2,3)4)15-7-5-6-8-16(15)28-21(23)27/h5-12,17-18H,1-4H3,(H,24,26)/t17-,18+,23-/m0/s1
InChIKeyRICYKHWFWHJOBY-IXFSTUDKSA-N
MW377.44 g/mol
LogP3.87
Rot. Bonds3

About (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide

(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide (PubChem CID 11898967) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
PubChem CID11898967
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
SMILESCc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@@H]3C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23NO4/c1-13-9-11-14(12-10-13)24-20(26)23-17(18(23)19(25)22(2,3)4)15-7-5-6-8-16(15)28-21(23)27/h5-12,17-18H,1-4H3,(H,24,26)/t17-,18+,23-/m0/s1
InChIKeyRICYKHWFWHJOBY-IXFSTUDKSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
CID 5301483
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
1-(4-methylphenyl)-3-[(2R,3R)-2-oxo-2-phenyl-3H-1,2λ5-benzoxaphosphol-3-yl]urea
CID 100976540
N-[4-(tert-butylcarbamoyl)phenyl]-9H-xanthene-9-carboxamide
CID 46540225
(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate
CID 70111387
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
(1R,9S,12S)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 800525
1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one
CID 142735908
9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23906193
(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
CID 135027642
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide (CID 11898967) is (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide is Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@@H]3C(=O)C(C)(C)C)cc1.
What is the InChIKey of (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
The InChIKey is RICYKHWFWHJOBY-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H23NO4/c1-13-9-11-14(12-10-13)24-20(26)23-17(18(23)19(25)22(2,3)4)15-7-5-6-8-16(15)28-21(23)27/h5-12,17-18H,1-4H3,(H,24,26)/t17-,18+,23-/m0/s1.
What are the key properties of (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 11898967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).