[6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate

C24H24N2O3 — CID 11111883

IUPAC[6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C24H24N2O3/c1-4-25(5-2)24(27)29-23-20-13-9-15-26(20)19-12-6-7-14-21(19)28-22(23)18-11-8-10-17(3)16-18/h6-16H,4-5H2,1-3H3
InChIKeyKGCIUYXVTFNDMU-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.48
Rot. Bonds4

About [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate

[6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate (PubChem CID 11111883) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
PubChem CID11111883
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C24H24N2O3/c1-4-25(5-2)24(27)29-23-20-13-9-15-26(20)19-12-6-7-14-21(19)28-22(23)18-11-8-10-17(3)16-18/h6-16H,4-5H2,1-3H3
InChIKeyKGCIUYXVTFNDMU-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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Related Compounds

N,N-Diethyl-2-(2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)phenoxy)ethanamine
CID 26377
5-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol N,N-dimethylcarbamate
CID 1785
Pbox-6
CID 9865511
Benzothiazepine analog 8
CID 10809833
Benzoxazepine analog 1
CID 9798301
Benzothiazepine analog 6
CID 9798976
Benzothiazepine analog 5
CID 9927532
Benzothiazepine analog 3
CID 9950117
Benzothiazepine analog 7
CID 10045805
Benzothiazepine analog 1
CID 10317281
Pbox-15
CID 10202072
Methyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 9902135

Frequently Asked Questions

What is the IUPAC name of [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The IUPAC name of [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate (CID 11111883) is [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate.
What is the SMILES notation for [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The canonical SMILES for [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate is CCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2ccccc2-n2cccc21.
What is the InChIKey of [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The InChIKey is KGCIUYXVTFNDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-4-25(5-2)24(27)29-23-20-13-9-15-26(20)19-12-6-7-14-21(19)28-22(23)18-11-8-10-17(3)16-18/h6-16H,4-5H2,1-3H3.
What are the key properties of [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
[6-(3-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-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate is sourced from PubChem (CID 11111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).