4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid

C18H22FNO4 — CID 120674707

IUPAC4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC2CCCOc3c(F)cccc32)CC1
InChIInChI=1S/C18H22FNO4/c19-14-4-1-3-13-15(5-2-10-24-16(13)14)20-17(21)11-6-8-12(9-7-11)18(22)23/h1,3-4,11-12,15H,2,5-10H2,(H,20,21)(H,22,23)
InChIKeyFBZBKLFVXCFGOK-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.05
Rot. Bonds3

About 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid

4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674707) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674707
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC2CCCOc3c(F)cccc32)CC1
InChIInChI=1S/C18H22FNO4/c19-14-4-1-3-13-15(5-2-10-24-16(13)14)20-17(21)11-6-8-12(9-7-11)18(22)23/h1,3-4,11-12,15H,2,5-10H2,(H,20,21)(H,22,23)
InChIKeyFBZBKLFVXCFGOK-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120674707) is 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NC2CCCOc3c(F)cccc32)CC1.
What is the InChIKey of 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FBZBKLFVXCFGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c19-14-4-1-3-13-15(5-2-10-24-16(13)14)20-17(21)11-6-8-12(9-7-11)18(22)23/h1,3-4,11-12,15H,2,5-10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).