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

C27H22ClFN6O — CID 46064161

IUPAC[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1
InChIInChI=1S/C27H22ClFN6O/c28-21-11-4-1-8-18(21)24-31-32-25-20-10-3-6-13-23(20)30-27(35(24)25)34-15-7-14-33(16-17-34)26(36)19-9-2-5-12-22(19)29/h1-6,8-13H,7,14-17H2
InChIKeyFRLYFLLMRMVBCB-UHFFFAOYSA-N
MW500.97 g/mol
LogP5.09
Rot. Bonds3

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

[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 46064161) has the molecular formula C27H22ClFN6O and a molecular weight of 500.97 g/mol. Its IUPAC name is [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID46064161
Molecular FormulaC27H22ClFN6O
Molecular Weight500.97 g/mol
Exact Mass500.15
IUPAC Name[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1
InChIInChI=1S/C27H22ClFN6O/c28-21-11-4-1-8-18(21)24-31-32-25-20-10-3-6-13-23(20)30-27(35(24)25)34-15-7-14-33(16-17-34)26(36)19-9-2-5-12-22(19)29/h1-6,8-13H,7,14-17H2
InChIKeyFRLYFLLMRMVBCB-UHFFFAOYSA-N
XLogP5.09
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[3-(2-chlorophenyl)-[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-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 46064169
(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-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46064324
(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]-(2-fluorophenyl)methanone
CID 42864741
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 46063971
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063238
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
(2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 46045065
N-(3-chlorophenyl)-4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxamide
CID 46064612
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 46064161) is [4-[3-(2-chlorophenyl)-[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-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n23)CC1.
What is the InChIKey of [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is FRLYFLLMRMVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/c28-21-11-4-1-8-18(21)24-31-32-25-20-10-3-6-13-23(20)30-27(35(24)25)34-15-7-14-33(16-17-34)26(36)19-9-2-5-12-22(19)29/h1-6,8-13H,7,14-17H2.
What are the key properties of [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 500.97 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 46064161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).