benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate

C26H31N5O2 — CID 123617080

IUPACbenzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCCCC(CCC)C1=NC(NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21
InChIInChI=1S/C26H31N5O2/c1-4-11-20(12-5-2)23-21-15-9-10-16-22(21)31-18(3)29-30-25(31)24(27-23)28-26(32)33-17-19-13-7-6-8-14-19/h6-10,13-16,20,24H,4-5,11-12,17H2,1-3H3,(H,28,32)
InChIKeyVECYTNLVBHCBOV-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.52
Rot. Bonds8

About benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate

benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 123617080) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID123617080
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Namebenzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCCCC(CCC)C1=NC(NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21
InChIInChI=1S/C26H31N5O2/c1-4-11-20(12-5-2)23-21-15-9-10-16-22(21)31-18(3)29-30-25(31)24(27-23)28-26(32)33-17-19-13-7-6-8-14-19/h6-10,13-16,20,24H,4-5,11-12,17H2,1-3H3,(H,28,32)
InChIKeyVECYTNLVBHCBOV-UHFFFAOYSA-N
XLogP5.52
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(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-chloro-6-(2-ethenylphenyl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 123358083
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597
benzyl N-(1-aminobutyl)carbamate
CID 3840640
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87244341
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 123617080) is benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.
What is the SMILES notation for benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is CCCC(CCC)C1=NC(NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21.
What is the InChIKey of benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is VECYTNLVBHCBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-11-20(12-5-2)23-21-15-9-10-16-22(21)31-18(3)29-30-25(31)24(27-23)28-26(32)33-17-19-13-7-6-8-14-19/h6-10,13-16,20,24H,4-5,11-12,17H2,1-3H3,(H,28,32).
What are the key properties of benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 445.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 123617080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).