7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C27H28ClN3O4 — CID 20975050

IUPAC7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCOc2ccc(CN(C(C)=O)c3ccc(C)cc3)cc2C1
InChIInChI=1S/C27H28ClN3O4/c1-18-4-8-23(9-5-18)31(19(2)32)16-20-6-10-25-21(14-20)17-30(12-13-35-25)27(33)29-24-15-22(28)7-11-26(24)34-3/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,33)
InChIKeyIHGZTRHTDDNGPD-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.64
Rot. Bonds5

About 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 20975050) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID20975050
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCOc2ccc(CN(C(C)=O)c3ccc(C)cc3)cc2C1
InChIInChI=1S/C27H28ClN3O4/c1-18-4-8-23(9-5-18)31(19(2)32)16-20-6-10-25-21(14-20)17-30(12-13-35-25)27(33)29-24-15-22(28)7-11-26(24)34-3/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,33)
InChIKeyIHGZTRHTDDNGPD-UHFFFAOYSA-N
XLogP5.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-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

N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023
N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 20975038
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630

Frequently Asked Questions

What is the IUPAC name of 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 20975050) is 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCOc2ccc(CN(C(C)=O)c3ccc(C)cc3)cc2C1.
What is the InChIKey of 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is IHGZTRHTDDNGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-18-4-8-23(9-5-18)31(19(2)32)16-20-6-10-25-21(14-20)17-30(12-13-35-25)27(33)29-24-15-22(28)7-11-26(24)34-3/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,33).
What are the key properties of 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 20975050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).