1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile

C18H14F3N3O2 — CID 66558124

IUPAC1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile
SMILESC=C(C(=O)C1CN(c2c(C#N)c(=O)n(C)c3ccccc23)C1)C(F)(F)F
InChIInChI=1S/C18H14F3N3O2/c1-10(18(19,20)21)16(25)11-8-24(9-11)15-12-5-3-4-6-14(12)23(2)17(26)13(15)7-22/h3-6,11H,1,8-9H2,2H3
InChIKeyLGIFOXKFXDVKGK-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.53
Rot. Bonds3

About 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile

1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile (PubChem CID 66558124) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile
PubChem CID66558124
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile
SMILESC=C(C(=O)C1CN(c2c(C#N)c(=O)n(C)c3ccccc23)C1)C(F)(F)F
InChIInChI=1S/C18H14F3N3O2/c1-10(18(19,20)21)16(25)11-8-24(9-11)15-12-5-3-4-6-14(12)23(2)17(26)13(15)7-22/h3-6,11H,1,8-9H2,2H3
InChIKeyLGIFOXKFXDVKGK-UHFFFAOYSA-N
XLogP2.53
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile (CID 66558124) is 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile is C=C(C(=O)C1CN(c2c(C#N)c(=O)n(C)c3ccccc23)C1)C(F)(F)F.
What is the InChIKey of 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile?
The InChIKey is LGIFOXKFXDVKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-10(18(19,20)21)16(25)11-8-24(9-11)15-12-5-3-4-6-14(12)23(2)17(26)13(15)7-22/h3-6,11H,1,8-9H2,2H3.
What are the key properties of 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile?
1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile has a molecular weight of 361.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 66558124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).