benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

C29H26ClN5O2 — CID 123358083

IUPACbenzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
SMILESC=Cc1ccccc1C1=NC(NC(=O)OCc2ccccc2)c2nnc(CCC)n2-c2ccc(Cl)cc21
InChIInChI=1S/C29H26ClN5O2/c1-3-10-25-33-34-28-27(32-29(36)37-18-19-11-6-5-7-12-19)31-26(22-14-9-8-13-20(22)4-2)23-17-21(30)15-16-24(23)35(25)28/h4-9,11-17,27H,2-3,10,18H2,1H3,(H,32,36)
InChIKeyVFGASXDAZCEGJP-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.29
Rot. Bonds7

About benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (PubChem CID 123358083) has the molecular formula C29H26ClN5O2 and a molecular weight of 512.01 g/mol. Its IUPAC name is benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
PubChem CID123358083
Molecular FormulaC29H26ClN5O2
Molecular Weight512.01 g/mol
Exact Mass511.18
IUPAC Namebenzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
SMILESC=Cc1ccccc1C1=NC(NC(=O)OCc2ccccc2)c2nnc(CCC)n2-c2ccc(Cl)cc21
InChIInChI=1S/C29H26ClN5O2/c1-3-10-25-33-34-28-27(32-29(36)37-18-19-11-6-5-7-12-19)31-26(22-14-9-8-13-20(22)4-2)23-17-21(30)15-16-24(23)35(25)28/h4-9,11-17,27H,2-3,10,18H2,1H3,(H,32,36)
InChIKeyVFGASXDAZCEGJP-UHFFFAOYSA-N
XLogP6.29
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 123617080
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934809
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
benzyl N-[[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl]methyl]carbamate
CID 56626850
8-chloro-6-(2-chlorophenyl)-1-propyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802002
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The IUPAC name of benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (CID 123358083) is benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The canonical SMILES for benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is C=Cc1ccccc1C1=NC(NC(=O)OCc2ccccc2)c2nnc(CCC)n2-c2ccc(Cl)cc21.
What is the InChIKey of benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The InChIKey is VFGASXDAZCEGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2/c1-3-10-25-33-34-28-27(32-29(36)37-18-19-11-6-5-7-12-19)31-26(22-14-9-8-13-20(22)4-2)23-17-21(30)15-16-24(23)35(25)28/h4-9,11-17,27H,2-3,10,18H2,1H3,(H,32,36).
What are the key properties of benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate has a molecular weight of 512.01 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is sourced from PubChem (CID 123358083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).