benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate

C18H18N2O3 — CID 163242520

IUPACbenzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
SMILESO=C(N[C@H]1Cc2ccccc2CNC1=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O3/c21-17-16(10-14-8-4-5-9-15(14)11-19-17)20-18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyNCBWHDNEZOFINJ-INIZCTEOSA-N
MW310.35 g/mol
LogP2.15
Rot. Bonds3

About benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate

benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate (PubChem CID 163242520) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
PubChem CID163242520
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namebenzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
SMILESO=C(N[C@H]1Cc2ccccc2CNC1=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O3/c21-17-16(10-14-8-4-5-9-15(14)11-19-17)20-18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyNCBWHDNEZOFINJ-INIZCTEOSA-N
XLogP2.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid
CID 70165629
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide
CID 163242349
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate
CID 174500033
benzyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]carbamate
CID 107850007
[2,6-dioxo-5-(phenylmethoxycarbonylamino)piperidin-3-yl] acetate
CID 12047333
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate (CID 163242520) is benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate is O=C(N[C@H]1Cc2ccccc2CNC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate?
The InChIKey is NCBWHDNEZOFINJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-17-16(10-14-8-4-5-9-15(14)11-19-17)20-18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate?
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate has a molecular weight of 310.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate is sourced from PubChem (CID 163242520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).