[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone

C21H28F2N2O2 — CID 45224801

IUPAC[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-3-2-16(12-19(18)23)13-24-8-1-6-21(14-24)7-9-25(15-21)20(26)17-4-10-27-11-5-17/h2-3,12,17H,1,4-11,13-15H2
InChIKeyKNKWWRDQFPFPKO-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.21
Rot. Bonds3

About [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone

[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone (PubChem CID 45224801) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
PubChem CID45224801
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-3-2-16(12-19(18)23)13-24-8-1-6-21(14-24)7-9-25(15-21)20(26)17-4-10-27-11-5-17/h2-3,12,17H,1,4-11,13-15H2
InChIKeyKNKWWRDQFPFPKO-UHFFFAOYSA-N
XLogP3.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone (CID 45224801) is [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
The InChIKey is KNKWWRDQFPFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c22-18-3-2-16(12-19(18)23)13-24-8-1-6-21(14-24)7-9-25(15-21)20(26)17-4-10-27-11-5-17/h2-3,12,17H,1,4-11,13-15H2.
What are the key properties of [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone has a molecular weight of 378.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 45224801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).