4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide

C21H21N3O3 — CID 166413864

IUPAC4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C21H21N3O3/c1-3-20(26)24(2)17-10-7-14(8-11-17)21(27)22-16-9-12-18-15(13-16)5-4-6-19(25)23-18/h3,7-13H,1,4-6H2,2H3,(H,22,27)(H,23,25)
InChIKeyCERBOONUEIAMRO-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.36
Rot. Bonds4

About 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide

4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide (PubChem CID 166413864) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide.

Molecular Properties

Compound Name4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide
PubChem CID166413864
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C21H21N3O3/c1-3-20(26)24(2)17-10-7-14(8-11-17)21(27)22-16-9-12-18-15(13-16)5-4-6-19(25)23-18/h3,7-13H,1,4-6H2,2H3,(H,22,27)(H,23,25)
InChIKeyCERBOONUEIAMRO-UHFFFAOYSA-N
XLogP3.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413998
4-fluoro-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 18571284
4-amino-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 43696909
2-oxo-N-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784440
N-(2,3-dimethylquinoxalin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413609
N-[4-(dimethylcarbamoyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 34547299
4-ethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 27652443
3,4-dimethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 18571300
dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate
CID 108784566
2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
CID 120549970
N-(3,5-dichloro-4-hydroxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797826
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18103136

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide?
The IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide (CID 166413864) is 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide.
What is the SMILES notation for 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide?
The canonical SMILES for 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc1.
What is the InChIKey of 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide?
The InChIKey is CERBOONUEIAMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-20(26)24(2)17-10-7-14(8-11-17)21(27)22-16-9-12-18-15(13-16)5-4-6-19(25)23-18/h3,7-13H,1,4-6H2,2H3,(H,22,27)(H,23,25).
What are the key properties of 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide?
4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide has a molecular weight of 363.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide is sourced from PubChem (CID 166413864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).