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

C28H22FN5O2 — CID 67837362

IUPAC1-[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
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1F)=NC2.O
InChIInChI=1S/C28H20FN5O.H2O/c1-18-31-32-26-17-30-28(21-9-3-4-10-23(21)29)22-15-19(12-13-25(22)34(18)26)7-6-14-33-24-11-5-2-8-20(24)16-27(33)35;/h2-5,8-13,15H,14,16-17H2,1H3;1H2
InChIKeyGVODZYHYNRPTNI-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.18
Rot. Bonds2

About 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

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 (PubChem CID 67837362) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67837362
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC Name1-[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
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1F)=NC2.O
InChIInChI=1S/C28H20FN5O.H2O/c1-18-31-32-26-17-30-28(21-9-3-4-10-23(21)29)22-15-19(12-13-25(22)34(18)26)7-6-14-33-24-11-5-2-8-20(24)16-27(33)35;/h2-5,8-13,15H,14,16-17H2,1H3;1H2
InChIKeyGVODZYHYNRPTNI-UHFFFAOYSA-N
XLogP3.18
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
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-[2-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 14851916
6-chloro-4-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
CID 14851884
1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 71101386
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 173429776
1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
CID 15079809
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1ccc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1F)=NC2.O.
What is the InChIKey of 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?
The InChIKey is GVODZYHYNRPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O.H2O/c1-18-31-32-26-17-30-28(21-9-3-4-10-23(21)29)22-15-19(12-13-25(22)34(18)26)7-6-14-33-24-11-5-2-8-20(24)16-27(33)35;/h2-5,8-13,15H,14,16-17H2,1H3;1H2.
What are the key properties of 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?
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 has a molecular weight of 479.52 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67837362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).