3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H22F2N2O3 — CID 11992890

IUPAC3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)cc1
InChIInChI=1S/C22H22F2N2O3/c1-15-2-5-17(6-3-15)20(27)25-10-8-22(9-11-25)14-26(21(28)29-22)13-16-4-7-18(23)19(24)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyMEYPXKKSKYGHTJ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.90
Rot. Bonds3

About 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11992890) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11992890
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)cc1
InChIInChI=1S/C22H22F2N2O3/c1-15-2-5-17(6-3-15)20(27)25-10-8-22(9-11-25)14-26(21(28)29-22)13-16-4-7-18(23)19(24)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyMEYPXKKSKYGHTJ-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11992890) is 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)cc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MEYPXKKSKYGHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-15-2-5-17(6-3-15)20(27)25-10-8-22(9-11-25)14-26(21(28)29-22)13-16-4-7-18(23)19(24)12-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-8-(4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11992890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).