4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid

C16H19F2NO4 — CID 167903896

IUPAC4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCOCCC1(F)F
InChIInChI=1S/C16H19F2NO4/c17-16(18)8-10-23-9-7-13(16)19-14(20)6-3-11-1-4-12(5-2-11)15(21)22/h1-2,4-5,13H,3,6-10H2,(H,19,20)(H,21,22)
InChIKeyYZJVPRVMIYPAJM-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.25
Rot. Bonds5

About 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid

4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid (PubChem CID 167903896) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
PubChem CID167903896
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCOCCC1(F)F
InChIInChI=1S/C16H19F2NO4/c17-16(18)8-10-23-9-7-13(16)19-14(20)6-3-11-1-4-12(5-2-11)15(21)22/h1-2,4-5,13H,3,6-10H2,(H,19,20)(H,21,22)
InChIKeyYZJVPRVMIYPAJM-UHFFFAOYSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
4-[3-oxo-3-(spiro[2.5]octan-2-ylamino)propyl]benzoic acid
CID 120692331
4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid
CID 166289789
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
3-(4-methylsulfanylphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)propanamide
CID 122276240
3-(4-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)propanamide
CID 122276174
4-[3-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-3-oxopropyl]benzoic acid
CID 119187197
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
3-(4-bromophenyl)-N-(oxan-4-yl)propanamide
CID 175666639
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
4-[(3-fluorooxolan-3-yl)methyl]benzoic acid
CID 84725441
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid (CID 167903896) is 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC1CCOCCC1(F)F.
What is the InChIKey of 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is YZJVPRVMIYPAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-16(18)8-10-23-9-7-13(16)19-14(20)6-3-11-1-4-12(5-2-11)15(21)22/h1-2,4-5,13H,3,6-10H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid?
4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 327.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 167903896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).