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

C25H25ClN6O — CID 46063841

IUPAC[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCCN(C(=O)C4CC4)CC3)n12
InChIInChI=1S/C25H25ClN6O/c1-16-5-2-3-6-19(16)22-28-29-23-20-10-9-18(26)15-21(20)27-25(32(22)23)31-12-4-11-30(13-14-31)24(33)17-7-8-17/h2-3,5-6,9-10,15,17H,4,7-8,11-14H2,1H3
InChIKeyOGMCRWUJVZTFDC-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.36
Rot. Bonds3

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

[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 46063841) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID46063841
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCCN(C(=O)C4CC4)CC3)n12
InChIInChI=1S/C25H25ClN6O/c1-16-5-2-3-6-19(16)22-28-29-23-20-10-9-18(26)15-21(20)27-25(32(22)23)31-12-4-11-30(13-14-31)24(33)17-7-8-17/h2-3,5-6,9-10,15,17H,4,7-8,11-14H2,1H3
InChIKeyOGMCRWUJVZTFDC-UHFFFAOYSA-N
XLogP4.36
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992838
4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 46063286
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063238
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 46063838
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
[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
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045091

Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 46063841) is [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone is Cc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCCN(C(=O)C4CC4)CC3)n12.
What is the InChIKey of [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is OGMCRWUJVZTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-16-5-2-3-6-19(16)22-28-29-23-20-10-9-18(26)15-21(20)27-25(32(22)23)31-12-4-11-30(13-14-31)24(33)17-7-8-17/h2-3,5-6,9-10,15,17H,4,7-8,11-14H2,1H3.
What are the key properties of [4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 460.97 g/mol, XLogP of 4.36, 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-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 46063841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).