methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate

C16H18ClNO4 — CID 54245367

IUPACmethyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OC)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H18ClNO4/c1-3-4-7-18-13-8-10(17)5-6-11(13)15(20)12(9-14(18)19)16(21)22-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyQSXJKQDSUPEAGF-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.85
Rot. Bonds4

About methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate

methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate (PubChem CID 54245367) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
PubChem CID54245367
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Namemethyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OC)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H18ClNO4/c1-3-4-7-18-13-8-10(17)5-6-11(13)15(20)12(9-14(18)19)16(21)22-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyQSXJKQDSUPEAGF-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate 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 methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate (CID 54245367) is methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate is CCCCN1C(=O)CC(C(=O)OC)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is QSXJKQDSUPEAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-3-4-7-18-13-8-10(17)5-6-11(13)15(20)12(9-14(18)19)16(21)22-2/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 54245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).