(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one

C30H43FN2O2 — CID 175098735

IUPAC(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
SMILESCCCCCC=CC/C=C/CCCCCCCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H43FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(34)33-22-20-25(21-23-33)30-27-19-18-26(31)24-28(27)35-32-30/h6-7,9-10,18-19,24-25H,2-5,8,11-17,20-23H2,1H3/b7-6?,10-9+
InChIKeyPLKUIDMZUFLQIY-VGAVRCOMSA-N
MW482.68 g/mol
LogP8.49
Rot. Bonds15

About (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one

(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one (PubChem CID 175098735) has the molecular formula C30H43FN2O2 and a molecular weight of 482.68 g/mol. Its IUPAC name is (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one.

Molecular Properties

Compound Name(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
PubChem CID175098735
Molecular FormulaC30H43FN2O2
Molecular Weight482.68 g/mol
Exact Mass482.33
IUPAC Name(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
SMILESCCCCCC=CC/C=C/CCCCCCCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H43FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(34)33-22-20-25(21-23-33)30-27-19-18-26(31)24-28(27)35-32-30/h6-7,9-10,18-19,24-25H,2-5,8,11-17,20-23H2,1H3/b7-6?,10-9+
InChIKeyPLKUIDMZUFLQIY-VGAVRCOMSA-N
XLogP8.49
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate
CID 67559128
ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid
CID 67561131
[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate
CID 67561214
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-N-(1,3-thiazol-2-yl)pentanamide
CID 118985565
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 71708698
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 136543696
(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 92581702
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea
CID 71574989

Frequently Asked Questions

What is the IUPAC name of (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one?
The IUPAC name of (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one (CID 175098735) is (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one.
What is the SMILES notation for (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one?
The canonical SMILES for (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one is CCCCCC=CC/C=C/CCCCCCCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one?
The InChIKey is PLKUIDMZUFLQIY-VGAVRCOMSA-N. The full InChI is InChI=1S/C30H43FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(34)33-22-20-25(21-23-33)30-27-19-18-26(31)24-28(27)35-32-30/h6-7,9-10,18-19,24-25H,2-5,8,11-17,20-23H2,1H3/b7-6?,10-9+.
What are the key properties of (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one?
(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one has a molecular weight of 482.68 g/mol, XLogP of 8.49, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one is sourced from PubChem (CID 175098735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).