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

C22H22FN5O2 — CID 55853576

IUPAC1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCOC(c4ccc(F)cc4)C3)n21
InChIInChI=1S/C22H22FN5O2/c1-14-3-8-18-17(11-14)21(29)26(2)22-25-24-20(28(18)22)13-27-9-10-30-19(12-27)15-4-6-16(23)7-5-15/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyYPBSJVQVXSROCW-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.60
Rot. Bonds3

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

1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55853576) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55853576
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCOC(c4ccc(F)cc4)C3)n21
InChIInChI=1S/C22H22FN5O2/c1-14-3-8-18-17(11-14)21(29)26(2)22-25-24-20(28(18)22)13-27-9-10-30-19(12-27)15-4-6-16(23)7-5-15/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyYPBSJVQVXSROCW-UHFFFAOYSA-N
XLogP2.60
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
2-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 126771666
1-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86952062
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55729163
4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112841338
1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47019479
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
(2S)-2-(4-fluorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 36874411
1-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87019551
methyl 2-(4-chlorophenyl)-2-[4-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]acetate
CID 60509469
(2R)-2-(3-chloro-4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 99816366

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55853576) is 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCOC(c4ccc(F)cc4)C3)n21.
What is the InChIKey of 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YPBSJVQVXSROCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-3-8-18-17(11-14)21(29)26(2)22-25-24-20(28(18)22)13-27-9-10-30-19(12-27)15-4-6-16(23)7-5-15/h3-8,11,19H,9-10,12-13H2,1-2H3.
What are the key properties of 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 407.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55853576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).