[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

C26H23ClN6O2 — CID 46164395

IUPAC[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
SMILESCc1ccc(C(=O)N2CCCN(c3nc4cc(Cl)ccc4c4nnc(-c5ccco5)n34)CC2)cc1
InChIInChI=1S/C26H23ClN6O2/c1-17-5-7-18(8-6-17)25(34)31-11-3-12-32(14-13-31)26-28-21-16-19(27)9-10-20(21)23-29-30-24(33(23)26)22-4-2-15-35-22/h2,4-10,15-16H,3,11-14H2,1H3
InChIKeyURTGDCGSLPFUMT-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.85
Rot. Bonds3

About [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

[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 (PubChem CID 46164395) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID46164395
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name[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
SMILESCc1ccc(C(=O)N2CCCN(c3nc4cc(Cl)ccc4c4nnc(-c5ccco5)n34)CC2)cc1
InChIInChI=1S/C26H23ClN6O2/c1-17-5-7-18(8-6-17)25(34)31-11-3-12-32(14-13-31)26-28-21-16-19(27)9-10-20(21)23-29-30-24(33(23)26)22-4-2-15-35-22/h2,4-10,15-16H,3,11-14H2,1H3
InChIKeyURTGDCGSLPFUMT-UHFFFAOYSA-N
XLogP4.85
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 46063716
[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
8-chloro-3-(furan-2-yl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063247
(3-fluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045057
[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-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46063636
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
[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
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-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 46164390
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(C(=O)N2CCCN(c3nc4cc(Cl)ccc4c4nnc(-c5ccco5)n34)CC2)cc1.
What is the InChIKey of [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?
The InChIKey is URTGDCGSLPFUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-17-5-7-18(8-6-17)25(34)31-11-3-12-32(14-13-31)26-28-21-16-19(27)9-10-20(21)23-29-30-24(33(23)26)22-4-2-15-35-22/h2,4-10,15-16H,3,11-14H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 486.96 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 46164395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).