6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one

C29H35FN2O2 — CID 156552572

IUPAC6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one
SMILESO=C1C(c2cccc(C3(N4CCC4)CCCCC3=O)c2)CCCC1(NCCF)c1ccccc1
InChIInChI=1S/C29H35FN2O2/c30-17-18-31-28(23-10-2-1-3-11-23)15-7-13-25(27(28)34)22-9-6-12-24(21-22)29(32-19-8-20-32)16-5-4-14-26(29)33/h1-3,6,9-12,21,25,31H,4-5,7-8,13-20H2
InChIKeyOYMJFIPGLZZCEP-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.02
Rot. Bonds7

About 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one

6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one (PubChem CID 156552572) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one
PubChem CID156552572
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one
SMILESO=C1C(c2cccc(C3(N4CCC4)CCCCC3=O)c2)CCCC1(NCCF)c1ccccc1
InChIInChI=1S/C29H35FN2O2/c30-17-18-31-28(23-10-2-1-3-11-23)15-7-13-25(27(28)34)22-9-6-12-24(21-22)29(32-19-8-20-32)16-5-4-14-26(29)33/h1-3,6,9-12,21,25,31H,4-5,7-8,13-20H2
InChIKeyOYMJFIPGLZZCEP-UHFFFAOYSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one?
The IUPAC name of 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one (CID 156552572) is 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one.
What is the SMILES notation for 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one?
The canonical SMILES for 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one is O=C1C(c2cccc(C3(N4CCC4)CCCCC3=O)c2)CCCC1(NCCF)c1ccccc1.
What is the InChIKey of 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one?
The InChIKey is OYMJFIPGLZZCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c30-17-18-31-28(23-10-2-1-3-11-23)15-7-13-25(27(28)34)22-9-6-12-24(21-22)29(32-19-8-20-32)16-5-4-14-26(29)33/h1-3,6,9-12,21,25,31H,4-5,7-8,13-20H2.
What are the key properties of 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one?
6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one has a molecular weight of 462.61 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(azetidin-1-yl)-2-oxocyclohexyl]phenyl]-2-(2-fluoroethylamino)-2-phenylcyclohexan-1-one is sourced from PubChem (CID 156552572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).