1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H25FN6O — CID 87019672

IUPAC1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCN(c4ccc(F)cc4)CC3)n21
InChIInChI=1S/C23H25FN6O/c1-16-4-9-20-19(14-16)22(31)27(2)23-26-25-21(30(20)23)15-28-10-3-11-29(13-12-28)18-7-5-17(24)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyOQKSPOGSGLEADU-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.74
Rot. Bonds3

About 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 87019672) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID87019672
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCN(c4ccc(F)cc4)CC3)n21
InChIInChI=1S/C23H25FN6O/c1-16-4-9-20-19(14-16)22(31)27(2)23-26-25-21(30(20)23)15-28-10-3-11-29(13-12-28)18-7-5-17(24)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyOQKSPOGSGLEADU-UHFFFAOYSA-N
XLogP2.74
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 87019672) is 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCN(c4ccc(F)cc4)CC3)n21.
What is the InChIKey of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OQKSPOGSGLEADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-16-4-9-20-19(14-16)22(31)27(2)23-26-25-21(30(20)23)15-28-10-3-11-29(13-12-28)18-7-5-17(24)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 420.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 87019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).