phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone

C26H30N4O — CID 95346656

IUPACphenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C26H30N4O/c31-26(21-9-3-1-4-10-21)30-16-8-2-5-13-24(30)20-14-17-29(18-15-20)25-19-27-22-11-6-7-12-23(22)28-25/h1,3-4,6-7,9-12,19-20,24H,2,5,8,13-18H2/t24-/m1/s1
InChIKeyFCTMFMVARXMRBB-XMMPIXPASA-N
MW414.55 g/mol
LogP4.93
Rot. Bonds3

About phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone

phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone (PubChem CID 95346656) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone
PubChem CID95346656
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Namephenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C26H30N4O/c31-26(21-9-3-1-4-10-21)30-16-8-2-5-13-24(30)20-14-17-29(18-15-20)25-19-27-22-11-6-7-12-23(22)28-25/h1,3-4,6-7,9-12,19-20,24H,2,5,8,13-18H2/t24-/m1/s1
InChIKeyFCTMFMVARXMRBB-XMMPIXPASA-N
XLogP4.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-quinoxalin-2-ylazepane-4-carboxylic acid
CID 139695402
phenyl-[(2R)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepan-1-yl]methanone
CID 95331350
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
N-(1-quinoxalin-2-ylpiperidin-4-yl)benzamide
CID 33378138
1-pyrrolidin-1-yl-2-(1-quinoxalin-2-ylpiperidin-4-yl)ethanone
CID 56815426
1-[(3aS,6aS)-5-quinoxalin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]ethanone
CID 70759013
cyclobutyl-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)methanone
CID 166603282
[(2S)-2-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]azepan-1-yl]-phenylmethanone
CID 95327077
2-(4-propan-2-ylpiperidin-1-yl)quinoxaline
CID 59598901
phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95332947
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
(3S,4S)-4-piperidin-1-yl-1-quinoxalin-2-ylpyrrolidin-3-ol
CID 146039078

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone?
The IUPAC name of phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone (CID 95346656) is phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone?
The canonical SMILES for phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone is O=C(c1ccccc1)N1CCCCC[C@@H]1C1CCN(c2cnc3ccccc3n2)CC1.
What is the InChIKey of phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone?
The InChIKey is FCTMFMVARXMRBB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N4O/c31-26(21-9-3-1-4-10-21)30-16-8-2-5-13-24(30)20-14-17-29(18-15-20)25-19-27-22-11-6-7-12-23(22)28-25/h1,3-4,6-7,9-12,19-20,24H,2,5,8,13-18H2/t24-/m1/s1.
What are the key properties of phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone?
phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone has a molecular weight of 414.55 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 95346656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).