2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide

C21H31N3O3 — CID 135192079

IUPAC2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide
SMILES[H]/N=C(\CC(CCC)C(C)CC)C(=O)N[C@H]1COc2ccccc2N(C)C1=O
InChIInChI=1S/C21H31N3O3/c1-5-9-15(14(3)6-2)12-16(22)20(25)23-17-13-27-19-11-8-7-10-18(19)24(4)21(17)26/h7-8,10-11,14-15,17,22H,5-6,9,12-13H2,1-4H3,(H,23,25)/b22-16+/t14?,15?,17-/m0/s1
InChIKeyQNZAHVWXYGXZCX-LKWOOUMRSA-N
MW373.50 g/mol
LogP3.40
Rot. Bonds8

About 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide

2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide (PubChem CID 135192079) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide.

Molecular Properties

Compound Name2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide
PubChem CID135192079
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide
SMILES[H]/N=C(\CC(CCC)C(C)CC)C(=O)N[C@H]1COc2ccccc2N(C)C1=O
InChIInChI=1S/C21H31N3O3/c1-5-9-15(14(3)6-2)12-16(22)20(25)23-17-13-27-19-11-8-7-10-18(19)24(4)21(17)26/h7-8,10-11,14-15,17,22H,5-6,9,12-13H2,1-4H3,(H,23,25)/b22-16+/t14?,15?,17-/m0/s1
InChIKeyQNZAHVWXYGXZCX-LKWOOUMRSA-N
XLogP3.40
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide 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
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
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]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
CID 118557391
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-pentyl-2H-pyrrole-5-carboxamide
CID 157211284
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclobutane-1-carboxamide
CID 130299307
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
CID 118557165

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide?
The IUPAC name of 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide (CID 135192079) is 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide.
What is the SMILES notation for 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide?
The canonical SMILES for 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide is [H]/N=C(\CC(CCC)C(C)CC)C(=O)N[C@H]1COc2ccccc2N(C)C1=O.
What is the InChIKey of 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide?
The InChIKey is QNZAHVWXYGXZCX-LKWOOUMRSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-9-15(14(3)6-2)12-16(22)20(25)23-17-13-27-19-11-8-7-10-18(19)24(4)21(17)26/h7-8,10-11,14-15,17,22H,5-6,9,12-13H2,1-4H3,(H,23,25)/b22-16+/t14?,15?,17-/m0/s1.
What are the key properties of 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide?
2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide has a molecular weight of 373.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide is sourced from PubChem (CID 135192079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).