[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H19F2N7O — CID 163419343

IUPAC[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCCN(c2cnc3cc(F)c(F)cc3n2)CC1
InChIInChI=1S/C22H19F2N7O/c23-16-12-18-19(13-17(16)24)28-21(14-25-18)29-8-3-9-30(11-10-29)22(32)15-4-1-2-5-20(15)31-26-6-7-27-31/h1-2,4-7,12-14H,3,8-11H2
InChIKeyAHBYSLWZGHBGHR-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.84
Rot. Bonds3

About [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 163419343) has the molecular formula C22H19F2N7O and a molecular weight of 435.44 g/mol. Its IUPAC name is [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID163419343
Molecular FormulaC22H19F2N7O
Molecular Weight435.44 g/mol
Exact Mass435.16
IUPAC Name[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCCN(c2cnc3cc(F)c(F)cc3n2)CC1
InChIInChI=1S/C22H19F2N7O/c23-16-12-18-19(13-17(16)24)28-21(14-25-18)29-8-3-9-30(11-10-29)22(32)15-4-1-2-5-20(15)31-26-6-7-27-31/h1-2,4-7,12-14H,3,8-11H2
InChIKeyAHBYSLWZGHBGHR-UHFFFAOYSA-N
XLogP2.84
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

(2,4-difluorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741472
[7-(6,7-difluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 71554089
(2,5-dichlorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741335
[(3R)-3-(quinoxalin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134503247
cyclobutyl-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)methanone
CID 166603282
[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432830
[6-(azepan-1-yl)-3-pyridinyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 112818698
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
(2-chloro-6-fluorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741394
(2-methyl-1,3-thiazol-4-yl)-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)methanone
CID 138387143
[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432826
1-(6,7-difluoroquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 122051206

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 163419343) is [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCCN(c2cnc3cc(F)c(F)cc3n2)CC1.
What is the InChIKey of [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AHBYSLWZGHBGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O/c23-16-12-18-19(13-17(16)24)28-21(14-25-18)29-8-3-9-30(11-10-29)22(32)15-4-1-2-5-20(15)31-26-6-7-27-31/h1-2,4-7,12-14H,3,8-11H2.
What are the key properties of [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 435.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-difluoroquinoxalin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 163419343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).