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

C23H22N2O3 — CID 10317281

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C23H22N2O3/c1-3-24(4-2)23(26)28-22-19-14-10-16-25(19)18-13-8-9-15-20(18)27-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3
InChIKeyZLLBRSQVPPSYMP-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.17
Rot. Bonds4

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

(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate (PubChem CID 10317281) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate
PubChem CID10317281
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C23H22N2O3/c1-3-24(4-2)23(26)28-22-19-14-10-16-25(19)18-13-8-9-15-20(18)27-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3
InChIKeyZLLBRSQVPPSYMP-UHFFFAOYSA-N
XLogP5.17
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.17
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
Methyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 9902135
Ethyl-carbamic acid 7-chloro-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10045357
Cyclopropyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10872042

Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate (CID 10317281) is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate is CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate?
The InChIKey is ZLLBRSQVPPSYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-3-24(4-2)23(26)28-22-19-14-10-16-25(19)18-13-8-9-15-20(18)27-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate?
(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-diethylcarbamate has a molecular weight of 374.44 g/mol, XLogP of 5.17, 4 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,N-diethylcarbamate is sourced from PubChem (CID 10317281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).