(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate

C21H17ClN2O3 — CID 10809833

IUPAC(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIInChI=1S/C21H17ClN2O3/c1-23(2)21(25)27-20-17-12-7-13-24(17)16-11-6-10-15(22)19(16)26-18(20)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyPGDWEEZRRKJANX-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.05
Rot. Bonds2

About (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate

(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate (PubChem CID 10809833) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
PubChem CID10809833
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIInChI=1S/C21H17ClN2O3/c1-23(2)21(25)27-20-17-12-7-13-24(17)16-11-6-10-15(22)19(16)26-18(20)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyPGDWEEZRRKJANX-UHFFFAOYSA-N
XLogP5.05
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate 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 (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
The IUPAC name of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate (CID 10809833) is (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
The canonical SMILES for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate is CN(C)C(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21.
What is the InChIKey of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
The InChIKey is PGDWEEZRRKJANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-23(2)21(25)27-20-17-12-7-13-24(17)16-11-6-10-15(22)19(16)26-18(20)14-8-4-3-5-9-14/h3-13H,1-2H3.
What are the key properties of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate has a molecular weight of 380.83 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 10809833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).