N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide

C20H23FN2O6 — CID 163126979

IUPACN-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide
SMILESO=C(NC(CO)CCCCNC(=O)c1c(O)cccc1F)c1cccc(O)c1O
InChIInChI=1S/C20H23FN2O6/c21-14-7-4-8-15(25)17(14)20(29)22-10-2-1-5-12(11-24)23-19(28)13-6-3-9-16(26)18(13)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,22,29)(H,23,28)
InChIKeyDRJKUWDQCHORCJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.63
Rot. Bonds9

About N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide

N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide (PubChem CID 163126979) has the molecular formula C20H23FN2O6 and a molecular weight of 406.41 g/mol. Its IUPAC name is N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide
PubChem CID163126979
Molecular FormulaC20H23FN2O6
Molecular Weight406.41 g/mol
Exact Mass406.15
IUPAC NameN-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide
SMILESO=C(NC(CO)CCCCNC(=O)c1c(O)cccc1F)c1cccc(O)c1O
InChIInChI=1S/C20H23FN2O6/c21-14-7-4-8-15(25)17(14)20(29)22-10-2-1-5-12(11-24)23-19(28)13-6-3-9-16(26)18(13)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,22,29)(H,23,28)
InChIKeyDRJKUWDQCHORCJ-UHFFFAOYSA-N
XLogP1.63
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-N-[1-hydroxy-6-[(2-hydroxybenzoyl)amino]hexan-2-yl]benzamide
CID 163133324
N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide
CID 118988706
2-hydroxy-N-[(5S)-6-hydroxy-5-[(2-hydroxybenzoyl)amino]hexyl]benzamide
CID 118988697
2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
CID 139584659
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288
N-(5-chloropentyl)-2-fluoro-6-hydroxybenzamide
CID 107321513
N-(6-bromohexyl)-2-fluoro-6-hydroxybenzamide
CID 114008519
N-(3-bromopropyl)-2-fluoro-6-hydroxybenzamide
CID 107016848
N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide
CID 56991372
N-[(2R)-1,7-diaminoheptan-2-yl]-2,3-dihydroxybenzamide
CID 54203752
4-[(2-fluoro-6-hydroxybenzoyl)amino]butanoic acid
CID 107013328
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide (CID 163126979) is N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide is O=C(NC(CO)CCCCNC(=O)c1c(O)cccc1F)c1cccc(O)c1O.
What is the InChIKey of N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide?
The InChIKey is DRJKUWDQCHORCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6/c21-14-7-4-8-15(25)17(14)20(29)22-10-2-1-5-12(11-24)23-19(28)13-6-3-9-16(26)18(13)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,22,29)(H,23,28).
What are the key properties of N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide?
N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide has a molecular weight of 406.41 g/mol, XLogP of 1.63, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 163126979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).