8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C19H25F2N3O3 — CID 172673308

IUPAC8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(C1CCC(F)(F)CC1)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O
InChIInChI=1S/C19H25F2N3O3/c20-19(21)3-1-14(2-4-19)16(25)24-8-5-18(6-9-24)11-15(27-17(18)26)12-23-10-7-22-13-23/h7,10,13-15H,1-6,8-9,11-12H2
InChIKeyJSMBAWOCTJWHRW-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.63
Rot. Bonds3

About 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172673308) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172673308
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(C1CCC(F)(F)CC1)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O
InChIInChI=1S/C19H25F2N3O3/c20-19(21)3-1-14(2-4-19)16(25)24-8-5-18(6-9-24)11-15(27-17(18)26)12-23-10-7-22-13-23/h7,10,13-15H,1-6,8-9,11-12H2
InChIKeyJSMBAWOCTJWHRW-UHFFFAOYSA-N
XLogP2.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172673308) is 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(C1CCC(F)(F)CC1)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O.
What is the InChIKey of 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is JSMBAWOCTJWHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c20-19(21)3-1-14(2-4-19)16(25)24-8-5-18(6-9-24)11-15(27-17(18)26)12-23-10-7-22-13-23/h7,10,13-15H,1-6,8-9,11-12H2.
What are the key properties of 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 381.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexanecarbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).