(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide

C22H25N3O3 — CID 97436409

IUPAC(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)N3CCC[C@H](c4ccccc4)CC3)cc21
InChIInChI=1S/C22H25N3O3/c1-24-19-14-18(9-10-20(19)28-15-21(24)26)23-22(27)25-12-5-8-17(11-13-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyPHGTZUONOLAEJT-KRWDZBQOSA-N
MW379.46 g/mol
LogP3.84
Rot. Bonds2

About (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide

(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide (PubChem CID 97436409) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
PubChem CID97436409
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)N3CCC[C@H](c4ccccc4)CC3)cc21
InChIInChI=1S/C22H25N3O3/c1-24-19-14-18(9-10-20(19)28-15-21(24)26)23-22(27)25-12-5-8-17(11-13-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyPHGTZUONOLAEJT-KRWDZBQOSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-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

(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 51049026
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 102558481
(5S)-3-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
CID 126434804
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080
(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 128966138
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51971211
(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
CID 125435903

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide?
The IUPAC name of (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide (CID 97436409) is (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide is CN1C(=O)COc2ccc(NC(=O)N3CCC[C@H](c4ccccc4)CC3)cc21.
What is the InChIKey of (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide?
The InChIKey is PHGTZUONOLAEJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24-19-14-18(9-10-20(19)28-15-21(24)26)23-22(27)25-12-5-8-17(11-13-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide?
(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide is sourced from PubChem (CID 97436409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).