2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate

C23H21NO2S — CID 1032697

IUPAC2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
SMILESO=C(N[C@@H]1c2ccccc2CSc2ccccc21)OCCc1ccccc1
InChIInChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25)/t22-/m1/s1
InChIKeyJPBRTGZURJUVDD-JOCHJYFZSA-N
MW375.49 g/mol
LogP5.35
Rot. Bonds4

About 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate

2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate (PubChem CID 1032697) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate.

Molecular Properties

Compound Name2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
PubChem CID1032697
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
SMILESO=C(N[C@@H]1c2ccccc2CSc2ccccc21)OCCc1ccccc1
InChIInChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25)/t22-/m1/s1
InChIKeyJPBRTGZURJUVDD-JOCHJYFZSA-N
XLogP5.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate with MolForge

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Related Compounds

bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
2-phenylethyl N-(oxetan-3-yl)carbamate
CID 141187105
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
2-phenylethyl N-(cyclopentylmethyl)carbamate
CID 57081280
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
2-(2-phenylethoxycarbonylamino)oxyacetic acid
CID 91667031
2-phenylethyl N-carbamoylcarbamate
CID 3027882
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
2-phenylethyl N-(2-cyclopentylethyl)carbamate
CID 54511060
tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
CID 67471743
2-phenylethyl N-(2-cycloheptylethyl)carbamate
CID 54473124

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
The IUPAC name of 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate (CID 1032697) is 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate.
What is the SMILES notation for 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
The canonical SMILES for 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate is O=C(N[C@@H]1c2ccccc2CSc2ccccc21)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
The InChIKey is JPBRTGZURJUVDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21NO2S/c25-23(26-15-14-17-8-2-1-3-9-17)24-22-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)22/h1-13,22H,14-16H2,(H,24,25)/t22-/m1/s1.
What are the key properties of 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate has a molecular weight of 375.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate is sourced from PubChem (CID 1032697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).