3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C19H19F2N3O4 — CID 66901945

IUPAC3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)no1
InChIInChI=1S/C19H19F2N3O4/c1-12-8-16(22-28-12)17(25)23-6-4-19(5-7-23)11-24(18(26)27-19)10-13-2-3-14(20)15(21)9-13/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyHPTAHLUXFTVIIY-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.89
Rot. Bonds3

About 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901945) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901945
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)no1
InChIInChI=1S/C19H19F2N3O4/c1-12-8-16(22-28-12)17(25)23-6-4-19(5-7-23)11-24(18(26)27-19)10-13-2-3-14(20)15(21)9-13/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyHPTAHLUXFTVIIY-UHFFFAOYSA-N
XLogP2.89
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901945) is 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)c(F)c2)C(=O)O3)no1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HPTAHLUXFTVIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c1-12-8-16(22-28-12)17(25)23-6-4-19(5-7-23)11-24(18(26)27-19)10-13-2-3-14(20)15(21)9-13/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 391.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).