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

C27H29ClN6O — CID 46063905

IUPAC[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C27H29ClN6O/c28-21-12-13-22-23(18-21)29-27(34-24(30-31-25(22)34)19-8-3-1-4-9-19)33-15-7-14-32(16-17-33)26(35)20-10-5-2-6-11-20/h2,5-6,10-13,18-19H,1,3-4,7-9,14-17H2
InChIKeyNVMUKZMTDBSPNK-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.33
Rot. Bonds3

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

[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 46063905) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID46063905
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC Name[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C27H29ClN6O/c28-21-12-13-22-23(18-21)29-27(34-24(30-31-25(22)34)19-8-3-1-4-9-19)33-15-7-14-32(16-17-33)26(35)20-10-5-2-6-11-20/h2,5-6,10-13,18-19H,1,3-4,7-9,14-17H2
InChIKeyNVMUKZMTDBSPNK-UHFFFAOYSA-N
XLogP5.33
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 42864758
[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 46045198
1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 92993020
[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
[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
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
[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-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 46064475
[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

Frequently Asked Questions

What is the IUPAC name of [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone (CID 46063905) is [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CC1.
What is the InChIKey of [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is NVMUKZMTDBSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O/c28-21-12-13-22-23(18-21)29-27(34-24(30-31-25(22)34)19-8-3-1-4-9-19)33-15-7-14-32(16-17-33)26(35)20-10-5-2-6-11-20/h2,5-6,10-13,18-19H,1,3-4,7-9,14-17H2.
What are the key properties of [4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 489.02 g/mol, XLogP of 5.33, 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-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 46063905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).