2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C16H18F3N5O2 — CID 126928682

IUPAC2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CN(Cc3nnc(C(F)(F)F)o3)C1)CCCC2
InChIInChI=1S/C16H18F3N5O2/c17-16(18,19)15-21-20-13(26-15)9-23-6-10(7-23)8-24-14(25)5-11-3-1-2-4-12(11)22-24/h5,10H,1-4,6-9H2
InChIKeyLLQIEDCYLKOPBB-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.66
Rot. Bonds4

About 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126928682) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126928682
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CN(Cc3nnc(C(F)(F)F)o3)C1)CCCC2
InChIInChI=1S/C16H18F3N5O2/c17-16(18,19)15-21-20-13(26-15)9-23-6-10(7-23)8-24-14(25)5-11-3-1-2-4-12(11)22-24/h5,10H,1-4,6-9H2
InChIKeyLLQIEDCYLKOPBB-UHFFFAOYSA-N
XLogP1.66
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126928682) is 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CN(Cc3nnc(C(F)(F)F)o3)C1)CCCC2.
What is the InChIKey of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is LLQIEDCYLKOPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c17-16(18,19)15-21-20-13(26-15)9-23-6-10(7-23)8-24-14(25)5-11-3-1-2-4-12(11)22-24/h5,10H,1-4,6-9H2.
What are the key properties of 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 369.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).