1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one

C27H24ClN5O — CID 160676475

IUPAC1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one
SMILESCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3cccnc3)ccc2-n2c(C)nnc21
InChIInChI=1S/C27H24ClN5O/c1-3-5-22(34)15-24-27-32-31-17(2)33(27)25-12-9-19(20-6-4-13-29-16-20)14-23(25)26(30-24)18-7-10-21(28)11-8-18/h4,6-14,16,24H,3,5,15H2,1-2H3/t24-/m0/s1
InChIKeyRNPAJUAOAMEUHA-DEOSSOPVSA-N
MW469.98 g/mol
LogP5.94
Rot. Bonds6

About 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one

1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one (PubChem CID 160676475) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one.

Molecular Properties

Compound Name1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one
PubChem CID160676475
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one
SMILESCCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3cccnc3)ccc2-n2c(C)nnc21
InChIInChI=1S/C27H24ClN5O/c1-3-5-22(34)15-24-27-32-31-17(2)33(27)25-12-9-19(20-6-4-13-29-16-20)14-23(25)26(30-24)18-7-10-21(28)11-8-18/h4,6-14,16,24H,3,5,15H2,1-2H3/t24-/m0/s1
InChIKeyRNPAJUAOAMEUHA-DEOSSOPVSA-N
XLogP5.94
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 144853016
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 144853417
8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione
CID 158380172
[(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 118437931
6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
CID 123677554
2-[(4S)-6-(4-chlorophenyl)-8-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 169042067
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(4-oxo-4-phenylbutoxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 160679072
ethyl 4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 71291631
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
CID 158135665

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one?
The IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one (CID 160676475) is 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one.
What is the SMILES notation for 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one?
The canonical SMILES for 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one is CCCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3cccnc3)ccc2-n2c(C)nnc21.
What is the InChIKey of 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one?
The InChIKey is RNPAJUAOAMEUHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-3-5-22(34)15-24-27-32-31-17(2)33(27)25-12-9-19(20-6-4-13-29-16-20)14-23(25)26(30-24)18-7-10-21(28)11-8-18/h4,6-14,16,24H,3,5,15H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one?
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one has a molecular weight of 469.98 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one is sourced from PubChem (CID 160676475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).