N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide

C26H31FN4O4 — CID 91491512

IUPACN-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(O)CCC(CC(O)C(C)(Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H31FN4O4/c1-16(32)10-11-18(24(28)34)13-23(33)26(2,14-17-6-5-7-19(27)12-17)31-25(35)22-15-29-20-8-3-4-9-21(20)30-22/h3-9,12,15-16,18,23,32-33H,10-11,13-14H2,1-2H3,(H2,28,34)(H,31,35)
InChIKeyPRONMACQGGEQHM-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.51
Rot. Bonds11

About N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide

N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 91491512) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide
PubChem CID91491512
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC NameN-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(O)CCC(CC(O)C(C)(Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H31FN4O4/c1-16(32)10-11-18(24(28)34)13-23(33)26(2,14-17-6-5-7-19(27)12-17)31-25(35)22-15-29-20-8-3-4-9-21(20)30-22/h3-9,12,15-16,18,23,32-33H,10-11,13-14H2,1-2H3,(H2,28,34)(H,31,35)
InChIKeyPRONMACQGGEQHM-UHFFFAOYSA-N
XLogP2.51
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
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
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-[(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-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
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
[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
CID 90933357
N-[[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 112799416
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
3-methyl-3-(quinoxaline-2-carbonylamino)butanoic acid
CID 64670341

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide (CID 91491512) is N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide is CC(O)CCC(CC(O)C(C)(Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is PRONMACQGGEQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-16(32)10-11-18(24(28)34)13-23(33)26(2,14-17-6-5-7-19(27)12-17)31-25(35)22-15-29-20-8-3-4-9-21(20)30-22/h3-9,12,15-16,18,23,32-33H,10-11,13-14H2,1-2H3,(H2,28,34)(H,31,35).
What are the key properties of N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide?
N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 91491512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).