(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide

C20H25N3O4 — CID 155480072

IUPAC(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide
SMILESC[C@@H]1CCC2C(=C(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)ON2C)C1
InChIInChI=1S/C20H25N3O4/c1-12-8-9-15-13(10-12)18(27-23(15)3)19(24)21-14-11-26-17-7-5-4-6-16(17)22(2)20(14)25/h4-7,12,14-15H,8-11H2,1-3H3,(H,21,24)/t12-,14+,15?/m1/s1
InChIKeyLILLZRNDBVBNGH-JEIKQXNFSA-N
MW371.44 g/mol
LogP1.85
Rot. Bonds2

About (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide

(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide (PubChem CID 155480072) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide
PubChem CID155480072
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide
SMILESC[C@@H]1CCC2C(=C(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)ON2C)C1
InChIInChI=1S/C20H25N3O4/c1-12-8-9-15-13(10-12)18(27-23(15)3)19(24)21-14-11-26-17-7-5-4-6-16(17)22(2)20(14)25/h4-7,12,14-15H,8-11H2,1-3H3,(H,21,24)/t12-,14+,15?/m1/s1
InChIKeyLILLZRNDBVBNGH-JEIKQXNFSA-N
XLogP1.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-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

2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
CID 118557391
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-pentyl-2H-pyrrole-5-carboxamide
CID 157211284
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
CID 118557165
7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide
CID 130299059
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
CID 118557336
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748

Frequently Asked Questions

What is the IUPAC name of (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide?
The IUPAC name of (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide (CID 155480072) is (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide is C[C@@H]1CCC2C(=C(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)ON2C)C1.
What is the InChIKey of (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide?
The InChIKey is LILLZRNDBVBNGH-JEIKQXNFSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12-8-9-15-13(10-12)18(27-23(15)3)19(24)21-14-11-26-17-7-5-4-6-16(17)22(2)20(14)25/h4-7,12,14-15H,8-11H2,1-3H3,(H,21,24)/t12-,14+,15?/m1/s1.
What are the key properties of (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide?
(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 155480072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).