[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride

C29H30ClFN2O6 — CID 139664748

IUPAC[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
SMILESCCc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccc(O)cc3)cc2)c1F.Cl
InChIInChI=1S/C29H29FN2O6.ClH/c1-2-17-11-14-23(34)25(26(17)30)27(35)18-5-7-20(8-6-18)29(37)38-24-4-3-15-31-16-22(24)32-28(36)19-9-12-21(33)13-10-19;/h5-14,22,24,31,33-34H,2-4,15-16H2,1H3,(H,32,36);1H/t22-,24-;/m1./s1
InChIKeyIVEFBZVGKWPZGS-NOURSWRJSA-N
MW557.02 g/mol
LogP4.16
Rot. Bonds7

About [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride

[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride (PubChem CID 139664748) has the molecular formula C29H30ClFN2O6 and a molecular weight of 557.02 g/mol. Its IUPAC name is [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
PubChem CID139664748
Molecular FormulaC29H30ClFN2O6
Molecular Weight557.02 g/mol
Exact Mass556.18
IUPAC Name[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
SMILESCCc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccc(O)cc3)cc2)c1F.Cl
InChIInChI=1S/C29H29FN2O6.ClH/c1-2-17-11-14-23(34)25(26(17)30)27(35)18-5-7-20(8-6-18)29(37)38-24-4-3-15-31-16-22(24)32-28(36)19-9-12-21(33)13-10-19;/h5-14,22,24,31,33-34H,2-4,15-16H2,1H3,(H,32,36);1H/t22-,24-;/m1./s1
InChIKeyIVEFBZVGKWPZGS-NOURSWRJSA-N
XLogP4.16
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.02
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
CID 5327968
[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 54563041
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 139664741
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67793153
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate
CID 71171131
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid
CID 23286338

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride?
The IUPAC name of [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride (CID 139664748) is [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride?
The canonical SMILES for [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride is CCc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccc(O)cc3)cc2)c1F.Cl.
What is the InChIKey of [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride?
The InChIKey is IVEFBZVGKWPZGS-NOURSWRJSA-N. The full InChI is InChI=1S/C29H29FN2O6.ClH/c1-2-17-11-14-23(34)25(26(17)30)27(35)18-5-7-20(8-6-18)29(37)38-24-4-3-15-31-16-22(24)32-28(36)19-9-12-21(33)13-10-19;/h5-14,22,24,31,33-34H,2-4,15-16H2,1H3,(H,32,36);1H/t22-,24-;/m1./s1.
What are the key properties of [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride?
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride has a molecular weight of 557.02 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride is sourced from PubChem (CID 139664748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).