N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide

C20H28FN3O4 — CID 110166087

IUPACN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide
SMILESCC(=O)N1CCN([C@@H]2CCCC[C@@H](NC(=O)c3cccc(F)c3O)[C@H]2O)CC1
InChIInChI=1S/C20H28FN3O4/c1-13(25)23-9-11-24(12-10-23)17-8-3-2-7-16(19(17)27)22-20(28)14-5-4-6-15(21)18(14)26/h4-6,16-17,19,26-27H,2-3,7-12H2,1H3,(H,22,28)/t16-,17-,19-/m1/s1
InChIKeyZQGFOPCOFJXKSG-ZHALLVOQSA-N
MW393.46 g/mol
LogP1.10
Rot. Bonds3

About N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide

N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide (PubChem CID 110166087) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide
PubChem CID110166087
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC NameN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide
SMILESCC(=O)N1CCN([C@@H]2CCCC[C@@H](NC(=O)c3cccc(F)c3O)[C@H]2O)CC1
InChIInChI=1S/C20H28FN3O4/c1-13(25)23-9-11-24(12-10-23)17-8-3-2-7-16(19(17)27)22-20(28)14-5-4-6-15(21)18(14)26/h4-6,16-17,19,26-27H,2-3,7-12H2,1H3,(H,22,28)/t16-,17-,19-/m1/s1
InChIKeyZQGFOPCOFJXKSG-ZHALLVOQSA-N
XLogP1.10
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-2-hydroxybenzamide
CID 110166110
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
CID 110165098
3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide
CID 110166075
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]cyclopropanecarboxamide
CID 110128151
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]thiophene-2-carboxamide
CID 110127708
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 110128161
4-fluoro-N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcycloheptyl]benzamide
CID 110128189
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-5-methylthiophene-2-carboxamide
CID 110127722
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide
CID 110165103
N-(2-ethylsulfanylcyclopentyl)-2,3-difluorobenzamide
CID 103727628
2-chloro-3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104956755
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcycloheptyl]benzamide
CID 110128257

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide (CID 110166087) is N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide is CC(=O)N1CCN([C@@H]2CCCC[C@@H](NC(=O)c3cccc(F)c3O)[C@H]2O)CC1.
What is the InChIKey of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide?
The InChIKey is ZQGFOPCOFJXKSG-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-13(25)23-9-11-24(12-10-23)17-8-3-2-7-16(19(17)27)22-20(28)14-5-4-6-15(21)18(14)26/h4-6,16-17,19,26-27H,2-3,7-12H2,1H3,(H,22,28)/t16-,17-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide?
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide has a molecular weight of 393.46 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycycloheptyl]-3-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 110166087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).