N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide

C28H34FN5O3 — CID 90937784

IUPACN-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(=O)NN=CC(CCC(C)(C)F)CC(O)C(Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C28H34FN5O3/c1-19(35)34-31-17-21(13-14-28(2,3)29)16-26(36)24(15-20-9-5-4-6-10-20)33-27(37)25-18-30-22-11-7-8-12-23(22)32-25/h4-12,17-18,21,24,26,36H,13-16H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyJHFUZZWIJKJWQW-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.99
Rot. Bonds12

About N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide

N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 90937784) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
PubChem CID90937784
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC NameN-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(=O)NN=CC(CCC(C)(C)F)CC(O)C(Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C28H34FN5O3/c1-19(35)34-31-17-21(13-14-28(2,3)29)16-26(36)24(15-20-9-5-4-6-10-20)33-27(37)25-18-30-22-11-7-8-12-23(22)32-25/h4-12,17-18,21,24,26,36H,13-16H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyJHFUZZWIJKJWQW-UHFFFAOYSA-N
XLogP3.99
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
N-[(2S,3S,5S)-5-carbamoyl-3-hydroxy-1-phenyl-6-propylnonan-2-yl]quinoxaline-2-carboxamide
CID 57100835
N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57012011
N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 56980513
N-[(2S,3S,5R)-5-[(4,4-difluorocyclohexyl)methyl]-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 54355559
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-[(2S,3S,5S)-6-amino-5-cycloheptyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57143878
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
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
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
N-[3-hydroxy-6-(hydroxyamino)-5-(4-hydroxy-2,6-dimethyloxan-4-yl)-6-oxo-1-[3-(trifluoromethoxy)phenyl]hexan-2-yl]quinoxaline-2-carboxamide
CID 54510938

Frequently Asked Questions

What is the IUPAC name of N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide (CID 90937784) is N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide is CC(=O)NN=CC(CCC(C)(C)F)CC(O)C(Cc1ccccc1)NC(=O)c1cnc2ccccc2n1.
What is the InChIKey of N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is JHFUZZWIJKJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-19(35)34-31-17-21(13-14-28(2,3)29)16-26(36)24(15-20-9-5-4-6-10-20)33-27(37)25-18-30-22-11-7-8-12-23(22)32-25/h4-12,17-18,21,24,26,36H,13-16H2,1-3H3,(H,33,37)(H,34,35).
What are the key properties of N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 90937784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).