[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C28H24ClFN6O — CID 42864741

IUPAC[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCCN(C(=O)c5ccccc5F)CC4)n23)c1
InChIInChI=1S/C28H24ClFN6O/c1-18-6-4-7-19(16-18)25-32-33-26-22-11-10-20(29)17-24(22)31-28(36(25)26)35-13-5-12-34(14-15-35)27(37)21-8-2-3-9-23(21)30/h2-4,6-11,16-17H,5,12-15H2,1H3
InChIKeyNJWHUZSHBMWEKG-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.40
Rot. Bonds3

About [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 42864741) has the molecular formula C28H24ClFN6O and a molecular weight of 514.99 g/mol. Its IUPAC name is [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID42864741
Molecular FormulaC28H24ClFN6O
Molecular Weight514.99 g/mol
Exact Mass514.17
IUPAC Name[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCCN(C(=O)c5ccccc5F)CC4)n23)c1
InChIInChI=1S/C28H24ClFN6O/c1-18-6-4-7-19(16-18)25-32-33-26-22-11-10-20(29)17-24(22)31-28(36(25)26)35-13-5-12-34(14-15-35)27(37)21-8-2-3-9-23(21)30/h2-4,6-11,16-17H,5,12-15H2,1H3
InChIKeyNJWHUZSHBMWEKG-UHFFFAOYSA-N
XLogP5.40
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045102
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 46063873
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
CID 46063878
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
(2S)-1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98443889
1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46063843
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46064161
1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46063856
4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide
CID 46064586
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46164395
N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
CID 42852425

Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 42864741) is [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is Cc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCCN(C(=O)c5ccccc5F)CC4)n23)c1.
What is the InChIKey of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is NJWHUZSHBMWEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O/c1-18-6-4-7-19(16-18)25-32-33-26-22-11-10-20(29)17-24(22)31-28(36(25)26)35-13-5-12-34(14-15-35)27(37)21-8-2-3-9-23(21)30/h2-4,6-11,16-17H,5,12-15H2,1H3.
What are the key properties of [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 514.99 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 42864741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).