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

C24H24N2O3 — CID 11079630

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate
SMILESCCCCN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C24H24N2O3/c1-3-4-16-25(2)24(27)29-23-20-14-10-17-26(20)19-13-8-9-15-21(19)28-22(23)18-11-6-5-7-12-18/h5-15,17H,3-4,16H2,1-2H3
InChIKeyDZTDVSYVBZTGEP-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.56
Rot. Bonds5

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

(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate (PubChem CID 11079630) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate
PubChem CID11079630
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate
SMILESCCCCN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C24H24N2O3/c1-3-4-16-25(2)24(27)29-23-20-14-10-17-26(20)19-13-8-9-15-21(19)28-22(23)18-11-6-5-7-12-18/h5-15,17H,3-4,16H2,1-2H3
InChIKeyDZTDVSYVBZTGEP-UHFFFAOYSA-N
XLogP5.56
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
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-butyl-N-methylcarbamate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate (CID 11079630) is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate is CCCCN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate?
The InChIKey is DZTDVSYVBZTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-3-4-16-25(2)24(27)29-23-20-14-10-17-26(20)19-13-8-9-15-21(19)28-22(23)18-11-6-5-7-12-18/h5-15,17H,3-4,16H2,1-2H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate?
(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-butyl-N-methylcarbamate has a molecular weight of 388.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 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-butyl-N-methylcarbamate is sourced from PubChem (CID 11079630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).