1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one

C30H24FN5O — CID 14851911

IUPAC1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@H]2C
InChIInChI=1S/C30H24FN5O/c1-19-30-34-33-20(2)36(30)27-15-13-21(18-24(27)29(32-19)23-10-4-5-11-25(23)31)8-7-17-35-26-12-6-3-9-22(26)14-16-28(35)37/h3-6,9-13,15,18-19H,14,16-17H2,1-2H3/t19-/m0/s1
InChIKeyVTXDWOOLDDTASH-IBGZPJMESA-N
MW489.55 g/mol
LogP4.96
Rot. Bonds2

About 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one

1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one (PubChem CID 14851911) has the molecular formula C30H24FN5O and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
PubChem CID14851911
Molecular FormulaC30H24FN5O
Molecular Weight489.55 g/mol
Exact Mass489.20
IUPAC Name1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@H]2C
InChIInChI=1S/C30H24FN5O/c1-19-30-34-33-20(2)36(30)27-15-13-21(18-24(27)29(32-19)23-10-4-5-11-25(23)31)8-7-17-35-26-12-6-3-9-22(26)14-16-28(35)37/h3-6,9-13,15,18-19H,14,16-17H2,1-2H3/t19-/m0/s1
InChIKeyVTXDWOOLDDTASH-IBGZPJMESA-N
XLogP4.96
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one with MolForge

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Related Compounds

1-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3H-indol-2-one;hydrate
CID 67837362
(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851913
2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione
CID 22164790
1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
CID 14851927
2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
CID 14851895
2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione
CID 67837924
6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851919
(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439911
(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 163624987
(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 89183575
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158710032

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one (CID 14851911) is 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one is Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@H]2C.
What is the InChIKey of 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?
The InChIKey is VTXDWOOLDDTASH-IBGZPJMESA-N. The full InChI is InChI=1S/C30H24FN5O/c1-19-30-34-33-20(2)36(30)27-15-13-21(18-24(27)29(32-19)23-10-4-5-11-25(23)31)8-7-17-35-26-12-6-3-9-22(26)14-16-28(35)37/h3-6,9-13,15,18-19H,14,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?
1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one has a molecular weight of 489.55 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 14851911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).