(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone

C27H22F2N6O — CID 42864898

IUPAC(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C27H22F2N6O/c1-17-16-33(13-14-34(17)26(36)18-7-6-8-19(28)15-18)27-30-23-12-5-3-10-21(23)25-32-31-24(35(25)27)20-9-2-4-11-22(20)29/h2-12,15,17H,13-14,16H2,1H3
InChIKeyZMSGCEKPZBSQDE-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.57
Rot. Bonds3

About (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone

(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 42864898) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID42864898
Molecular FormulaC27H22F2N6O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C27H22F2N6O/c1-17-16-33(13-14-34(17)26(36)18-7-6-8-19(28)15-18)27-30-23-12-5-3-10-21(23)25-32-31-24(35(25)27)20-9-2-4-11-22(20)29/h2-12,15,17H,13-14,16H2,1H3
InChIKeyZMSGCEKPZBSQDE-UHFFFAOYSA-N
XLogP4.57
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluorophenyl)-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864912
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 46164497
1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 46064440
[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 92993067
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088
(2-fluorophenyl)-[(2S)-4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 92993731
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone (CID 42864898) is (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone is CC1CN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is ZMSGCEKPZBSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-17-16-33(13-14-34(17)26(36)18-7-6-8-19(28)15-18)27-30-23-12-5-3-10-21(23)25-32-31-24(35(25)27)20-9-2-4-11-22(20)29/h2-12,15,17H,13-14,16H2,1H3.
What are the key properties of (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone?
(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 484.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 42864898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).