1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea

C31H25FN6O2 — CID 168874212

IUPAC1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(F)cc4)nnc23)c1)c1ccccc1
InChIInChI=1S/C31H25FN6O2/c1-20(22-9-3-2-4-10-22)33-30(40)34-25-11-7-8-21(18-25)19-37-29(39)26-12-5-6-13-27(26)38-28(35-36-31(37)38)23-14-16-24(32)17-15-23/h2-18,20H,19H2,1H3,(H2,33,34,40)/t20-/m1/s1
InChIKeyKBSXCRABLJWUDE-HXUWFJFHSA-N
MW532.58 g/mol
LogP5.78
Rot. Bonds6

About 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea

1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 168874212) has the molecular formula C31H25FN6O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID168874212
Molecular FormulaC31H25FN6O2
Molecular Weight532.58 g/mol
Exact Mass532.20
IUPAC Name1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(F)cc4)nnc23)c1)c1ccccc1
InChIInChI=1S/C31H25FN6O2/c1-20(22-9-3-2-4-10-22)33-30(40)34-25-11-7-8-21(18-25)19-37-29(39)26-12-5-6-13-27(26)38-28(35-36-31(37)38)23-14-16-24(32)17-15-23/h2-18,20H,19H2,1H3,(H2,33,34,40)/t20-/m1/s1
InChIKeyKBSXCRABLJWUDE-HXUWFJFHSA-N
XLogP5.78
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea with MolForge

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Related Compounds

4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516375
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 20880941
N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16515981
1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-[(1R)-1-phenylethyl]urea
CID 94801412
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 135810206
(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 41081261
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea (CID 168874212) is 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(F)cc4)nnc23)c1)c1ccccc1.
What is the InChIKey of 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is KBSXCRABLJWUDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H25FN6O2/c1-20(22-9-3-2-4-10-22)33-30(40)34-25-11-7-8-21(18-25)19-37-29(39)26-12-5-6-13-27(26)38-28(35-36-31(37)38)23-14-16-24(32)17-15-23/h2-18,20H,19H2,1H3,(H2,33,34,40)/t20-/m1/s1.
What are the key properties of 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea?
1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 532.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 168874212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).