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

C27H23FN6O — CID 42852363

IUPAC(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4)n23)CC1
InChIInChI=1S/C27H23FN6O/c28-22-13-6-4-11-20(22)26(35)32-15-8-16-33(18-17-32)27-29-23-14-7-5-12-21(23)25-31-30-24(34(25)27)19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2
InChIKeySCNIQVZGDLFRIC-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.44
Rot. Bonds3

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

(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42852363) has the molecular formula C27H23FN6O and a molecular weight of 466.52 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42852363
Molecular FormulaC27H23FN6O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4)n23)CC1
InChIInChI=1S/C27H23FN6O/c28-22-13-6-4-11-20(22)26(35)32-15-8-16-33(18-17-32)27-29-23-14-7-5-12-21(23)25-31-30-24(34(25)27)19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2
InChIKeySCNIQVZGDLFRIC-UHFFFAOYSA-N
XLogP4.44
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46064161
[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-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 46063971
(2-fluorophenyl)-[4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46064324
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
(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
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 46064169
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (CID 42852363) is (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4)n23)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SCNIQVZGDLFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c28-22-13-6-4-11-20(22)26(35)32-15-8-16-33(18-17-32)27-29-23-14-7-5-12-21(23)25-31-30-24(34(25)27)19-9-2-1-3-10-19/h1-7,9-14H,8,15-18H2.
What are the key properties of (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 466.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42852363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).