methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate

C19H17ClN2O4 — CID 130348279

IUPACmethyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N(C(=O)NC(=O)CCl)c2ccccc21
InChIInChI=1S/C19H17ClN2O4/c1-26-18(24)14-10-12-6-2-4-8-15(12)22(19(25)21-17(23)11-20)16-9-5-3-7-13(14)16/h2-9,14H,10-11H2,1H3,(H,21,23,25)
InChIKeyRVUSUELNKHRTGN-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.11
Rot. Bonds2

About methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate

methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate (PubChem CID 130348279) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
PubChem CID130348279
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Namemethyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N(C(=O)NC(=O)CCl)c2ccccc21
InChIInChI=1S/C19H17ClN2O4/c1-26-18(24)14-10-12-6-2-4-8-15(12)22(19(25)21-17(23)11-20)16-9-5-3-7-13(14)16/h2-9,14H,10-11H2,1H3,(H,21,23,25)
InChIKeyRVUSUELNKHRTGN-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate 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

methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
N-(2-chloroacetyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43146117
dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
CID 102370718
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
methyl 1,3-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate
CID 54269267
methyl 3-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 77428227
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 10515573
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
1-[2-(methoxycarbonylamino)-2-oxoethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566850

Frequently Asked Questions

What is the IUPAC name of methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
The IUPAC name of methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate (CID 130348279) is methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate.
What is the SMILES notation for methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
The canonical SMILES for methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate is COC(=O)C1Cc2ccccc2N(C(=O)NC(=O)CCl)c2ccccc21.
What is the InChIKey of methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
The InChIKey is RVUSUELNKHRTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-26-18(24)14-10-12-6-2-4-8-15(12)22(19(25)21-17(23)11-20)16-9-5-3-7-13(14)16/h2-9,14H,10-11H2,1H3,(H,21,23,25).
What are the key properties of methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate?
methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate is sourced from PubChem (CID 130348279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).