N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide

C28H27Cl2N3O4 — CID 19795893

IUPACN-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide
SMILESCCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CC(N)=O)c2cc(Cl)ccc21
InChIInChI=1S/C28H27Cl2N3O4/c1-2-37-25-16-19(32-27(35)20-7-3-4-8-23(20)30)10-11-21(25)28(36)33-13-5-6-17(14-26(31)34)22-15-18(29)9-12-24(22)33/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H2,31,34)(H,32,35)
InChIKeyKQUJMYPEFLEROS-UHFFFAOYSA-N
MW540.45 g/mol
LogP6.04
Rot. Bonds7

About N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide

N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide (PubChem CID 19795893) has the molecular formula C28H27Cl2N3O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide
PubChem CID19795893
Molecular FormulaC28H27Cl2N3O4
Molecular Weight540.45 g/mol
Exact Mass539.14
IUPAC NameN-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide
SMILESCCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CC(N)=O)c2cc(Cl)ccc21
InChIInChI=1S/C28H27Cl2N3O4/c1-2-37-25-16-19(32-27(35)20-7-3-4-8-23(20)30)10-11-21(25)28(36)33-13-5-6-17(14-26(31)34)22-15-18(29)9-12-24(22)33/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H2,31,34)(H,32,35)
InChIKeyKQUJMYPEFLEROS-UHFFFAOYSA-N
XLogP6.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide 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-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
CID 18917221
2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide
CID 19958378
2-chloro-N-[4-[7-chloro-5-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propyl]piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
CID 18917384
2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride
CID 69144026
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 22903502
N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide
CID 67646125
2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride
CID 18917457
N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 18917230
2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
CID 87713940
N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917429
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride
CID 70058807
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
CID 70064855

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide (CID 19795893) is N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide is CCOc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(CC(N)=O)c2cc(Cl)ccc21.
What is the InChIKey of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide?
The InChIKey is KQUJMYPEFLEROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O4/c1-2-37-25-16-19(32-27(35)20-7-3-4-8-23(20)30)10-11-21(25)28(36)33-13-5-6-17(14-26(31)34)22-15-18(29)9-12-24(22)33/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H2,31,34)(H,32,35).
What are the key properties of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide?
N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide has a molecular weight of 540.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 19795893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).