3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one

C24H25FN6O — CID 175738617

IUPAC3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one
SMILESCC(C)c1cccc2c1nc(NC1CCCCNC1=O)n1nc(-c3cccc(F)c3)nc21
InChIInChI=1S/C24H25FN6O/c1-14(2)17-9-6-10-18-20(17)28-24(27-19-11-3-4-12-26-23(19)32)31-22(18)29-21(30-31)15-7-5-8-16(25)13-15/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyOOHPXDUOHRNOKD-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.29
Rot. Bonds4

About 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one

3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one (PubChem CID 175738617) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one
PubChem CID175738617
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one
SMILESCC(C)c1cccc2c1nc(NC1CCCCNC1=O)n1nc(-c3cccc(F)c3)nc21
InChIInChI=1S/C24H25FN6O/c1-14(2)17-9-6-10-18-20(17)28-24(27-19-11-3-4-12-26-23(19)32)31-22(18)29-21(30-31)15-7-5-8-16(25)13-15/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyOOHPXDUOHRNOKD-UHFFFAOYSA-N
XLogP4.29
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one?
The IUPAC name of 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one (CID 175738617) is 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one is CC(C)c1cccc2c1nc(NC1CCCCNC1=O)n1nc(-c3cccc(F)c3)nc21.
What is the InChIKey of 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one?
The InChIKey is OOHPXDUOHRNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-14(2)17-9-6-10-18-20(17)28-24(27-19-11-3-4-12-26-23(19)32)31-22(18)29-21(30-31)15-7-5-8-16(25)13-15/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,26,32)(H,27,28).
What are the key properties of 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one?
3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one has a molecular weight of 432.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one is sourced from PubChem (CID 175738617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).