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

C22H20N2O3 — CID 11035777

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate
SMILESCCCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C22H20N2O3/c1-2-14-23-22(25)27-21-18-12-8-15-24(18)17-11-6-7-13-19(17)26-20(21)16-9-4-3-5-10-16/h3-13,15H,2,14H2,1H3,(H,23,25)
InChIKeySKHDFAYJEGIIBI-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.83
Rot. Bonds4

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

(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate (PubChem CID 11035777) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate
PubChem CID11035777
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate
SMILESCCCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C22H20N2O3/c1-2-14-23-22(25)27-21-18-12-8-15-24(18)17-11-6-7-13-19(17)26-20(21)16-9-4-3-5-10-16/h3-13,15H,2,14H2,1H3,(H,23,25)
InChIKeySKHDFAYJEGIIBI-UHFFFAOYSA-N
XLogP4.83
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate (CID 11035777) is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate is CCCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate?
The InChIKey is SKHDFAYJEGIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-2-14-23-22(25)27-21-18-12-8-15-24(18)17-11-6-7-13-19(17)26-20(21)16-9-4-3-5-10-16/h3-13,15H,2,14H2,1H3,(H,23,25).
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate?
(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate has a molecular weight of 360.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-propylcarbamate is sourced from PubChem (CID 11035777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).