2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid

C16H20FNO3 — CID 155956084

IUPAC2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)N1CCOCC(C2CC2)C1
InChIInChI=1S/C16H20FNO3/c17-14-5-3-12(4-6-14)15(16(19)20)18-7-8-21-10-13(9-18)11-1-2-11/h3-6,11,13,15H,1-2,7-10H2,(H,19,20)
InChIKeyVGPHVBWQEUQUTF-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.31
Rot. Bonds4

About 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid

2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid (PubChem CID 155956084) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
PubChem CID155956084
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)N1CCOCC(C2CC2)C1
InChIInChI=1S/C16H20FNO3/c17-14-5-3-12(4-6-14)15(16(19)20)18-7-8-21-10-13(9-18)11-1-2-11/h3-6,11,13,15H,1-2,7-10H2,(H,19,20)
InChIKeyVGPHVBWQEUQUTF-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 25418490
2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid
CID 166325156
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(4-fluorophenyl)-2-(3-pyridin-3-ylpyrrolidin-1-yl)acetic acid
CID 136550171
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetic acid
CID 93297485
2-(4-fluorophenyl)-2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83978130
2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 155953672
2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid
CID 82388803
2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid (CID 155956084) is 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid is O=C(O)C(c1ccc(F)cc1)N1CCOCC(C2CC2)C1.
What is the InChIKey of 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid?
The InChIKey is VGPHVBWQEUQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-5-3-12(4-6-14)15(16(19)20)18-7-8-21-10-13(9-18)11-1-2-11/h3-6,11,13,15H,1-2,7-10H2,(H,19,20).
What are the key properties of 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid?
2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid has a molecular weight of 293.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 155956084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).