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

C22H23FN6O — CID 87019551

IUPAC1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCCN(c4ccc(F)cc4)CC3)nnc12
InChIInChI=1S/C22H23FN6O/c1-26-21(30)18-5-2-3-6-19(18)29-20(24-25-22(26)29)15-27-11-4-12-28(14-13-27)17-9-7-16(23)8-10-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyYPPFXSBJSKPYLQ-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.43
Rot. Bonds3

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

1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 87019551) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID87019551
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCCN(c4ccc(F)cc4)CC3)nnc12
InChIInChI=1S/C22H23FN6O/c1-26-21(30)18-5-2-3-6-19(18)29-20(24-25-22(26)29)15-27-11-4-12-28(14-13-27)17-9-7-16(23)8-10-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyYPPFXSBJSKPYLQ-UHFFFAOYSA-N
XLogP2.43
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55382365
4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24618101
1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47019479
1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30871671
1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25382269
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423859
1-[[[(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18144894
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 87019551) is 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CN3CCCN(c4ccc(F)cc4)CC3)nnc12.
What is the InChIKey of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YPPFXSBJSKPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-26-21(30)18-5-2-3-6-19(18)29-20(24-25-22(26)29)15-27-11-4-12-28(14-13-27)17-9-7-16(23)8-10-17/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 406.47 g/mol, XLogP of 2.43, 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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 87019551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).