N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide

C29H26FN3O2 — CID 163442613

IUPACN-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide
SMILESO=CCCCc1nc2cc(C(=O)N[C@@H]3CCCc4cc(F)ccc43)ccc2nc1-c1ccccc1
InChIInChI=1S/C29H26FN3O2/c30-22-13-14-23-20(17-22)9-6-11-24(23)33-29(35)21-12-15-25-27(18-21)31-26(10-4-5-16-34)28(32-25)19-7-2-1-3-8-19/h1-3,7-8,12-18,24H,4-6,9-11H2,(H,33,35)/t24-/m1/s1
InChIKeyAZULUBJERXHHHO-XMMPIXPASA-N
MW467.54 g/mol
LogP5.76
Rot. Bonds7

About N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide

N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide (PubChem CID 163442613) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide
PubChem CID163442613
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC NameN-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide
SMILESO=CCCCc1nc2cc(C(=O)N[C@@H]3CCCc4cc(F)ccc43)ccc2nc1-c1ccccc1
InChIInChI=1S/C29H26FN3O2/c30-22-13-14-23-20(17-22)9-6-11-24(23)33-29(35)21-12-15-25-27(18-21)31-26(10-4-5-16-34)28(32-25)19-7-2-1-3-8-19/h1-3,7-8,12-18,24H,4-6,9-11H2,(H,33,35)/t24-/m1/s1
InChIKeyAZULUBJERXHHHO-XMMPIXPASA-N
XLogP5.76
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
3-(aminomethyl)-N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 124854722
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
CID 129209881
3-[2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]benzoic acid
CID 120552371
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
3-[5-(cyclopropylsulfanylamino)-5-oxopentyl]-2-(4-fluorophenyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-oxoisoquinoline-6-carboxamide
CID 123186471
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
N-[6-[[ethyl(methyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(4-fluorophenyl)benzamide
CID 91398337
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid
CID 122032178

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide (CID 163442613) is N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide is O=CCCCc1nc2cc(C(=O)N[C@@H]3CCCc4cc(F)ccc43)ccc2nc1-c1ccccc1.
What is the InChIKey of N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide?
The InChIKey is AZULUBJERXHHHO-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26FN3O2/c30-22-13-14-23-20(17-22)9-6-11-24(23)33-29(35)21-12-15-25-27(18-21)31-26(10-4-5-16-34)28(32-25)19-7-2-1-3-8-19/h1-3,7-8,12-18,24H,4-6,9-11H2,(H,33,35)/t24-/m1/s1.
What are the key properties of N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide?
N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 163442613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).