7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H25N3O3 — CID 90383615

IUPAC7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(=O)N(C)Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C)cc1)CCO2
InChIInChI=1S/C21H25N3O3/c1-15-4-7-19(8-5-15)22-21(26)24-10-11-27-20-9-6-17(12-18(20)14-24)13-23(3)16(2)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,26)
InChIKeyBZPDBRLJZUHIGC-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.40
Rot. Bonds3

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

7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 90383615) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID90383615
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(=O)N(C)Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C)cc1)CCO2
InChIInChI=1S/C21H25N3O3/c1-15-4-7-19(8-5-15)22-21(26)24-10-11-27-20-9-6-17(12-18(20)14-24)13-23(3)16(2)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,26)
InChIKeyBZPDBRLJZUHIGC-UHFFFAOYSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
CID 50837926
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 20975050
N-(2,4-dimethylphenyl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46390208
7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 144692524
N-(6-fluorocyclohexa-1,5-dien-1-yl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 123662069
N-tert-butyl-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50833021
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
N-[3-[(1R)-1-methoxyethyl]phenyl]-7-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125458978

Frequently Asked Questions

What is the IUPAC name of 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 90383615) is 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(=O)N(C)Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C)cc1)CCO2.
What is the InChIKey of 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is BZPDBRLJZUHIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-4-7-19(8-5-15)22-21(26)24-10-11-27-20-9-6-17(12-18(20)14-24)13-23(3)16(2)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,26).
What are the key properties of 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 90383615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).