[(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate

C30H38FN3O3 — CID 139842529

IUPAC[(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate
SMILESCCCCNC(=O)[C@H](CCC(C)F)C[C@H](C)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C30H38FN3O3/c1-4-5-17-32-29(35)24(16-15-22(3)31)18-21(2)28(19-23-11-7-6-8-12-23)37-30(36)27-20-33-25-13-9-10-14-26(25)34-27/h6-14,20-22,24,28H,4-5,15-19H2,1-3H3,(H,32,35)/t21-,22?,24+,28-/m0/s1
InChIKeyPVCWWWNDRHBEDX-AYYQVUAPSA-N
MW507.65 g/mol
LogP6.09
Rot. Bonds14

About [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate

[(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate (PubChem CID 139842529) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate
PubChem CID139842529
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Name[(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate
SMILESCCCCNC(=O)[C@H](CCC(C)F)C[C@H](C)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C30H38FN3O3/c1-4-5-17-32-29(35)24(16-15-22(3)31)18-21(2)28(19-23-11-7-6-8-12-23)37-30(36)27-20-33-25-13-9-10-14-26(25)34-27/h6-14,20-22,24,28H,4-5,15-19H2,1-3H3,(H,32,35)/t21-,22?,24+,28-/m0/s1
InChIKeyPVCWWWNDRHBEDX-AYYQVUAPSA-N
XLogP6.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate
CID 139842494
(2R)-2-benzyl-N-butyl-3-methylpentanamide
CID 155243987
N-(4-phenylbutyl)quinoxaline-2-carboxamide
CID 22136414
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 42884187
ethyl quinoxaline-2-carboxylate
CID 582701
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23773941
N-(2-methylpropyl)quinoxaline-2-carboxamide
CID 32978197
N-(3,3-diphenylpropyl)quinoxaline-2-carboxamide
CID 7536893
N-[(2S,3S,5S)-5-carbamoyl-3-hydroxy-1-phenyl-6-propylnonan-2-yl]quinoxaline-2-carboxamide
CID 57100835
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744733
1-quinoxalin-2-ylhexan-1-one
CID 102319889

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate (CID 139842529) is [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate is CCCCNC(=O)[C@H](CCC(C)F)C[C@H](C)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1.
What is the InChIKey of [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is PVCWWWNDRHBEDX-AYYQVUAPSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-4-5-17-32-29(35)24(16-15-22(3)31)18-21(2)28(19-23-11-7-6-8-12-23)37-30(36)27-20-33-25-13-9-10-14-26(25)34-27/h6-14,20-22,24,28H,4-5,15-19H2,1-3H3,(H,32,35)/t21-,22?,24+,28-/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate?
[(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(butylcarbamoyl)-8-fluoro-3-methyl-1-phenylnonan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 139842529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).