4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide

C16H22FNO3 — CID 99776479

IUPAC4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCCC[C@H]2CO)ccc1F
InChIInChI=1S/C16H22FNO3/c1-21-15-9-11(7-8-13(15)17)16(20)18-14-6-4-2-3-5-12(14)10-19/h7-9,12,14,19H,2-6,10H2,1H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyCDNKTKCEZWAICC-GXTWGEPZSA-N
MW295.35 g/mol
LogP2.51
Rot. Bonds4

About 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide

4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide (PubChem CID 99776479) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide
PubChem CID99776479
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCCC[C@H]2CO)ccc1F
InChIInChI=1S/C16H22FNO3/c1-21-15-9-11(7-8-13(15)17)16(20)18-14-6-4-2-3-5-12(14)10-19/h7-9,12,14,19H,2-6,10H2,1H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyCDNKTKCEZWAICC-GXTWGEPZSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(bromomethyl)cyclopentyl]-4-fluoro-3-methoxybenzamide
CID 106366287
N-[2-(hydroxymethyl)cyclopentyl]-3,4-dimethoxybenzamide
CID 103751338
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
N-[2-(chloromethyl)cyclohexyl]-3-fluoro-4-methoxybenzamide
CID 106366906
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
N-[2-(chloromethyl)cyclopentyl]-3-fluoro-4-methoxybenzamide
CID 106366034
3-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-4-methylbenzamide
CID 113254997
N-[2-(hydroxymethyl)cyclohexyl]-2-methoxy-5-methylbenzamide
CID 106364492
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992
3-amino-4-ethoxy-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106358670
3,4-dimethoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 35232205
N-(2-chlorocyclohexyl)-3,4-dimethoxybenzamide
CID 114301169

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide?
The IUPAC name of 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide (CID 99776479) is 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide.
What is the SMILES notation for 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide?
The canonical SMILES for 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide is COc1cc(C(=O)N[C@@H]2CCCCC[C@H]2CO)ccc1F.
What is the InChIKey of 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide?
The InChIKey is CDNKTKCEZWAICC-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-21-15-9-11(7-8-13(15)17)16(20)18-14-6-4-2-3-5-12(14)10-19/h7-9,12,14,19H,2-6,10H2,1H3,(H,18,20)/t12-,14+/m0/s1.
What are the key properties of 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide?
4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide has a molecular weight of 295.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide is sourced from PubChem (CID 99776479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).