1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one

C24H22ClF2N3O2 — CID 162778541

IUPAC1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3ncc(-c4ccc(F)cc4)o3)CC2)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H22ClF2N3O2/c25-19-8-7-18(14-20(19)27)30-22(31)2-1-9-24(30)10-12-29(13-11-24)23-28-15-21(32-23)16-3-5-17(26)6-4-16/h3-8,14-15H,1-2,9-13H2
InChIKeyILWDTUKESNZLHX-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.83
Rot. Bonds3

About 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one

1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778541) has the molecular formula C24H22ClF2N3O2 and a molecular weight of 457.91 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778541
Molecular FormulaC24H22ClF2N3O2
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3ncc(-c4ccc(F)cc4)o3)CC2)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H22ClF2N3O2/c25-19-8-7-18(14-20(19)27)30-22(31)2-1-9-24(30)10-12-29(13-11-24)23-28-15-21(32-23)16-3-5-17(26)6-4-16/h3-8,14-15H,1-2,9-13H2
InChIKeyILWDTUKESNZLHX-UHFFFAOYSA-N
XLogP5.83
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778541) is 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3ncc(-c4ccc(F)cc4)o3)CC2)N1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is ILWDTUKESNZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O2/c25-19-8-7-18(14-20(19)27)30-22(31)2-1-9-24(30)10-12-29(13-11-24)23-28-15-21(32-23)16-3-5-17(26)6-4-16/h3-8,14-15H,1-2,9-13H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 457.91 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-9-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).