5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one

C24H22ClN5O — CID 70978915

IUPAC5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
SMILESCc1nnc2n1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIInChI=1S/C24H22ClN5O/c1-15-13-29(20-8-6-19(25)7-9-20)22-12-17(18-5-11-23(31)28(3)14-18)4-10-21(22)30-16(2)26-27-24(15)30/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1
InChIKeyBRBRRTVLECUXPX-OAHLLOKOSA-N
MW431.93 g/mol
LogP4.85
Rot. Bonds2

About 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one

5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one (PubChem CID 70978915) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
PubChem CID70978915
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
SMILESCc1nnc2n1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIInChI=1S/C24H22ClN5O/c1-15-13-29(20-8-6-19(25)7-9-20)22-12-17(18-5-11-23(31)28(3)14-18)4-10-21(22)30-16(2)26-27-24(15)30/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1
InChIKeyBRBRRTVLECUXPX-OAHLLOKOSA-N
XLogP4.85
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one with MolForge

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Related Compounds

6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70979255
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide
CID 70979647
N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide
CID 148648403
2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide
CID 70979130
8-chloro-1-[(dimethylamino)methyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-one
CID 12264326
8-Chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 58465567
(4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepine
CID 92044058
[4-(8-Chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 11442019
[4-(8-Chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 11442020
1-(aminomethyl)-6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-one
CID 20367972
1-[8-Chloro-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2,2-trifluoroethanone
CID 137485133
2-[8-chloro-1-[1-[2-fluoro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
CID 137486649

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one (CID 70978915) is 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one is Cc1nnc2n1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2C.
What is the InChIKey of 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?
The InChIKey is BRBRRTVLECUXPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-15-13-29(20-8-6-19(25)7-9-20)22-12-17(18-5-11-23(31)28(3)14-18)4-10-21(22)30-16(2)26-27-24(15)30/h4-12,14-15H,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?
5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one has a molecular weight of 431.93 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 70978915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).