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

C21H17ClN2O3 — CID 10045357

IUPAC(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIInChI=1S/C21H17ClN2O3/c1-2-23-21(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,2H2,1H3,(H,23,25)
InChIKeyGWZJPHCRCLWITM-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.09
Rot. Bonds3

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

(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate (PubChem CID 10045357) 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-ethylcarbamate.

Molecular Properties

Compound Name(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate
PubChem CID10045357
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-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIInChI=1S/C21H17ClN2O3/c1-2-23-21(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,2H2,1H3,(H,23,25)
InChIKeyGWZJPHCRCLWITM-UHFFFAOYSA-N
XLogP5.09
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate?
The IUPAC name of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate (CID 10045357) is (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate.
What is the SMILES notation for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate?
The canonical SMILES for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate is CCNC(=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-ethylcarbamate?
The InChIKey is GWZJPHCRCLWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-2-23-21(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,2H2,1H3,(H,23,25).
What are the key properties of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate?
(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate has a molecular weight of 380.83 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 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-ethylcarbamate is sourced from PubChem (CID 10045357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).