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

C22H20N2O3 — CID 11024810

IUPAC[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C22H20N2O3/c1-3-23-22(25)27-21-18-8-6-14-24(18)17-7-4-5-9-19(17)26-20(21)16-12-10-15(2)11-13-16/h4-14H,3H2,1-2H3,(H,23,25)
InChIKeyADTLKPBBNCJLJD-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.75
Rot. Bonds3

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

[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate (PubChem CID 11024810) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate
PubChem CID11024810
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C22H20N2O3/c1-3-23-22(25)27-21-18-8-6-14-24(18)17-7-4-5-9-19(17)26-20(21)16-12-10-15(2)11-13-16/h4-14H,3H2,1-2H3,(H,23,25)
InChIKeyADTLKPBBNCJLJD-UHFFFAOYSA-N
XLogP4.75
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
Methyl-propyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10992385

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate?
The IUPAC name of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate (CID 11024810) is [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate.
What is the SMILES notation for [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate?
The canonical SMILES for [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate is CCNC(=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-ethylcarbamate?
The InChIKey is ADTLKPBBNCJLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-23-22(25)27-21-18-8-6-14-24(18)17-7-4-5-9-19(17)26-20(21)16-12-10-15(2)11-13-16/h4-14H,3H2,1-2H3,(H,23,25).
What are the key properties of [6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate?
[6-(4-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N-ethylcarbamate has a molecular weight of 360.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 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-ethylcarbamate is sourced from PubChem (CID 11024810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).