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

C24H25F3N6O — CID 24618101

IUPAC4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)nnc12
InChIInChI=1S/C24H25F3N6O/c1-30-22(34)19-5-2-3-6-20(19)33-21(28-29-23(30)33)16-32-12-4-11-31(13-14-32)15-17-7-9-18(10-8-17)24(25,26)27/h2-3,5-10H,4,11-16H2,1H3
InChIKeyUAVNAJANUMMUHP-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.31
Rot. Bonds4

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

4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24618101) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24618101
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)nnc12
InChIInChI=1S/C24H25F3N6O/c1-30-22(34)19-5-2-3-6-20(19)33-21(28-29-23(30)33)16-32-12-4-11-31(13-14-32)15-17-7-9-18(10-8-17)24(25,26)27/h2-3,5-10H,4,11-16H2,1H3
InChIKeyUAVNAJANUMMUHP-UHFFFAOYSA-N
XLogP3.31
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CN3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)nnc12.
What is the InChIKey of 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UAVNAJANUMMUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-30-22(34)19-5-2-3-6-20(19)33-21(28-29-23(30)33)16-32-12-4-11-31(13-14-32)15-17-7-9-18(10-8-17)24(25,26)27/h2-3,5-10H,4,11-16H2,1H3.
What are the key properties of 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 470.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24618101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).