N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide

C28H30ClF2N5O2 — CID 91031868

IUPACN-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide
SMILESCC(C)(F)CC[C@H](Cc1cccc(F)c1)C[C@H](O)[C@@H](NC(=O)c1cnc2ccccc2n1)c1ncc(Cl)[nH]1
InChIInChI=1S/C28H30ClF2N5O2/c1-28(2,31)11-10-18(12-17-6-5-7-19(30)13-17)14-23(37)25(26-33-16-24(29)35-26)36-27(38)22-15-32-20-8-3-4-9-21(20)34-22/h3-9,13,15-16,18,23,25,37H,10-12,14H2,1-2H3,(H,33,35)(H,36,38)/t18-,23+,25-/m1/s1
InChIKeyMCKJSJHWPSNEJB-FMNCTDSISA-N
MW542.03 g/mol
LogP5.75
Rot. Bonds11

About N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide

N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide (PubChem CID 91031868) has the molecular formula C28H30ClF2N5O2 and a molecular weight of 542.03 g/mol. Its IUPAC name is N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide
PubChem CID91031868
Molecular FormulaC28H30ClF2N5O2
Molecular Weight542.03 g/mol
Exact Mass541.21
IUPAC NameN-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide
SMILESCC(C)(F)CC[C@H](Cc1cccc(F)c1)C[C@H](O)[C@@H](NC(=O)c1cnc2ccccc2n1)c1ncc(Cl)[nH]1
InChIInChI=1S/C28H30ClF2N5O2/c1-28(2,31)11-10-18(12-17-6-5-7-19(30)13-17)14-23(37)25(26-33-16-24(29)35-26)36-27(38)22-15-32-20-8-3-4-9-21(20)34-22/h3-9,13,15-16,18,23,25,37H,10-12,14H2,1-2H3,(H,33,35)(H,36,38)/t18-,23+,25-/m1/s1
InChIKeyMCKJSJHWPSNEJB-FMNCTDSISA-N
XLogP5.75
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 10164373
N-[6-amino-1-(3-fluorophenyl)-6-oxohexan-2-yl]quinoxaline-2-carboxamide;2-methylbutan-2-ol
CID 143143492
N-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 90937784
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate
CID 173204205
[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
CID 90933357
N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 91491512
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
(5R,7S)-5-(5-chloro-1H-imidazol-2-yl)-2-fluoro-9-(3-fluorophenyl)-7-hydroxy-2-methylnonanamide
CID 173201456
2-(3-fluorophenyl)-1-quinoxalin-2-ylethanol
CID 107357548
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-(1-hydroxy-4-methylpentan-2-yl)quinoxaline-2-carboxamide
CID 61246505

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide (CID 91031868) is N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide is CC(C)(F)CC[C@H](Cc1cccc(F)c1)C[C@H](O)[C@@H](NC(=O)c1cnc2ccccc2n1)c1ncc(Cl)[nH]1.
What is the InChIKey of N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide?
The InChIKey is MCKJSJHWPSNEJB-FMNCTDSISA-N. The full InChI is InChI=1S/C28H30ClF2N5O2/c1-28(2,31)11-10-18(12-17-6-5-7-19(30)13-17)14-23(37)25(26-33-16-24(29)35-26)36-27(38)22-15-32-20-8-3-4-9-21(20)34-22/h3-9,13,15-16,18,23,25,37H,10-12,14H2,1-2H3,(H,33,35)(H,36,38)/t18-,23+,25-/m1/s1.
What are the key properties of N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide?
N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide has a molecular weight of 542.03 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 91031868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).