N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

C30H28ClN3O4 — CID 54523199

IUPACN-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCNC(=O)C(=C=O)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
InChIInChI=1S/C30H28ClN3O4/c1-18-7-4-5-8-22(18)29(37)33-21-11-12-23(19(2)15-21)30(38)34-14-6-9-24(26(17-35)28(36)32-3)25-16-20(31)10-13-27(25)34/h4-5,7-8,10-13,15-16,24H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyYRHMNZOWNHAXAN-UHFFFAOYSA-N
MW530.02 g/mol
LogP5.24
Rot. Bonds5

About N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (PubChem CID 54523199) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
PubChem CID54523199
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC NameN-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCNC(=O)C(=C=O)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
InChIInChI=1S/C30H28ClN3O4/c1-18-7-4-5-8-22(18)29(37)33-21-11-12-23(19(2)15-21)30(38)34-14-6-9-24(26(17-35)28(36)32-3)25-16-20(31)10-13-27(25)34/h4-5,7-8,10-13,15-16,24H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyYRHMNZOWNHAXAN-UHFFFAOYSA-N
XLogP5.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (CID 54523199) is N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is CNC(=O)C(=C=O)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.
What is the InChIKey of N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The InChIKey is YRHMNZOWNHAXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-18-7-4-5-8-22(18)29(37)33-21-11-12-23(19(2)15-21)30(38)34-14-6-9-24(26(17-35)28(36)32-3)25-16-20(31)10-13-27(25)34/h4-5,7-8,10-13,15-16,24H,6,9,14H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide has a molecular weight of 530.02 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 54523199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).