[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate

C24H24N2O3 — CID 10045805

IUPAC[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C24H24N2O3/c1-4-25(5-2)24(27)29-23-20-10-8-16-26(20)19-9-6-7-11-21(19)28-22(23)18-14-12-17(3)13-15-18/h6-16H,4-5H2,1-3H3
InChIKeyDUPMTWWDEZKFAZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.48
Rot. Bonds4

About [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate

[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate (PubChem CID 10045805) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
PubChem CID10045805
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C24H24N2O3/c1-4-25(5-2)24(27)29-23-20-10-8-16-26(20)19-9-6-7-11-21(19)28-22(23)18-14-12-17(3)13-15-18/h6-16H,4-5H2,1-3H3
InChIKeyDUPMTWWDEZKFAZ-UHFFFAOYSA-N
XLogP5.48
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The IUPAC name of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate (CID 10045805) is [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate.
What is the SMILES notation for [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The canonical SMILES for [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate is CCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The InChIKey is DUPMTWWDEZKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-4-25(5-2)24(27)29-23-20-10-8-16-26(20)19-9-6-7-11-21(19)28-22(23)18-14-12-17(3)13-15-18/h6-16H,4-5H2,1-3H3.
What are the key properties of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate has a molecular weight of 388.47 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate is sourced from PubChem (CID 10045805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).