7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

C19H17F3N2O2 — CID 155385483

IUPAC7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESO=C1OC2(CCC2)CN1Cc1cncc(-c2ccc(F)c(C(F)F)c2)c1
InChIInChI=1S/C19H17F3N2O2/c20-16-3-2-13(7-15(16)17(21)22)14-6-12(8-23-9-14)10-24-11-19(4-1-5-19)26-18(24)25/h2-3,6-9,17H,1,4-5,10-11H2
InChIKeyFITNPCUCGOSPKD-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.70
Rot. Bonds4

About 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 155385483) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID155385483
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESO=C1OC2(CCC2)CN1Cc1cncc(-c2ccc(F)c(C(F)F)c2)c1
InChIInChI=1S/C19H17F3N2O2/c20-16-3-2-13(7-15(16)17(21)22)14-6-12(8-23-9-14)10-24-11-19(4-1-5-19)26-18(24)25/h2-3,6-9,17H,1,4-5,10-11H2
InChIKeyFITNPCUCGOSPKD-UHFFFAOYSA-N
XLogP4.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 155385483) is 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is O=C1OC2(CCC2)CN1Cc1cncc(-c2ccc(F)c(C(F)F)c2)c1.
What is the InChIKey of 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is FITNPCUCGOSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-16-3-2-13(7-15(16)17(21)22)14-6-12(8-23-9-14)10-24-11-19(4-1-5-19)26-18(24)25/h2-3,6-9,17H,1,4-5,10-11H2.
What are the key properties of 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 362.35 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 155385483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).