3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid

C16H18FNO3 — CID 79700783

IUPAC3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN2CCCCCC2=O)c1
InChIInChI=1S/C16H18FNO3/c17-14-9-12(5-6-16(20)21)8-13(10-14)11-18-7-3-1-2-4-15(18)19/h5-6,8-10H,1-4,7,11H2,(H,20,21)
InChIKeyNFZPSSKWGZVWHP-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.83
Rot. Bonds4

About 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 79700783) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID79700783
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN2CCCCCC2=O)c1
InChIInChI=1S/C16H18FNO3/c17-14-9-12(5-6-16(20)21)8-13(10-14)11-18-7-3-1-2-4-15(18)19/h5-6,8-10H,1-4,7,11H2,(H,20,21)
InChIKeyNFZPSSKWGZVWHP-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76906713
3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918672
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
CID 79710175
3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
CID 79700779
3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 79709150
3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983576

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid (CID 79700783) is 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)cc(CN2CCCCCC2=O)c1.
What is the InChIKey of 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is NFZPSSKWGZVWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-14-9-12(5-6-16(20)21)8-13(10-14)11-18-7-3-1-2-4-15(18)19/h5-6,8-10H,1-4,7,11H2,(H,20,21).
What are the key properties of 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79700783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).