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

C28H20FN5O2 — CID 14851845

IUPAC4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C28H20FN5O2/c1-18-31-32-26-16-30-28(20-8-2-3-9-22(20)29)21-15-19(12-13-23(21)34(18)26)7-6-14-33-24-10-4-5-11-25(24)36-17-27(33)35/h2-5,8-13,15H,14,16-17H2,1H3
InChIKeyRXZCBHFVZPGSRR-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.84
Rot. Bonds2

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

4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one (PubChem CID 14851845) has the molecular formula C28H20FN5O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
PubChem CID14851845
Molecular FormulaC28H20FN5O2
Molecular Weight477.50 g/mol
Exact Mass477.16
IUPAC Name4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C28H20FN5O2/c1-18-31-32-26-16-30-28(20-8-2-3-9-22(20)29)21-15-19(12-13-23(21)34(18)26)7-6-14-33-24-10-4-5-11-25(24)36-17-27(33)35/h2-5,8-13,15H,14,16-17H2,1H3
InChIKeyRXZCBHFVZPGSRR-UHFFFAOYSA-N
XLogP3.84
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one (CID 14851845) is 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one is Cc1nnc2n1-c1ccc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one?
The InChIKey is RXZCBHFVZPGSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O2/c1-18-31-32-26-16-30-28(20-8-2-3-9-22(20)29)21-15-19(12-13-23(21)34(18)26)7-6-14-33-24-10-4-5-11-25(24)36-17-27(33)35/h2-5,8-13,15H,14,16-17H2,1H3.
What are the key properties of 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one?
4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one has a molecular weight of 477.50 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 14851845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).