(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one

C20H23F4N3O3 — CID 159134345

IUPAC(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
SMILESO=C1CN[C@@H]2CCN(C(=O)N3CC(OCc4ccc(C(F)(F)F)cc4F)C3)C[C@@H]2C1
InChIInChI=1S/C20H23F4N3O3/c21-17-6-14(20(22,23)24)2-1-12(17)11-30-16-9-27(10-16)19(29)26-4-3-18-13(8-26)5-15(28)7-25-18/h1-2,6,13,16,18,25H,3-5,7-11H2/t13-,18+/m0/s1
InChIKeyTZOJUVMSCDBHBQ-SCLBCKFNSA-N
MW429.41 g/mol
LogP2.42
Rot. Bonds3

About (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one

(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one (PubChem CID 159134345) has the molecular formula C20H23F4N3O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
PubChem CID159134345
Molecular FormulaC20H23F4N3O3
Molecular Weight429.41 g/mol
Exact Mass429.17
IUPAC Name(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
SMILESO=C1CN[C@@H]2CCN(C(=O)N3CC(OCc4ccc(C(F)(F)F)cc4F)C3)C[C@@H]2C1
InChIInChI=1S/C20H23F4N3O3/c21-17-6-14(20(22,23)24)2-1-12(17)11-30-16-9-27(10-16)19(29)26-4-3-18-13(8-26)5-15(28)7-25-18/h1-2,6,13,16,18,25H,3-5,7-11H2/t13-,18+/m0/s1
InChIKeyTZOJUVMSCDBHBQ-SCLBCKFNSA-N
XLogP2.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one?
The IUPAC name of (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one (CID 159134345) is (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one?
The canonical SMILES for (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one is O=C1CN[C@@H]2CCN(C(=O)N3CC(OCc4ccc(C(F)(F)F)cc4F)C3)C[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one?
The InChIKey is TZOJUVMSCDBHBQ-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H23F4N3O3/c21-17-6-14(20(22,23)24)2-1-12(17)11-30-16-9-27(10-16)19(29)26-4-3-18-13(8-26)5-15(28)7-25-18/h1-2,6,13,16,18,25H,3-5,7-11H2/t13-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one?
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one has a molecular weight of 429.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one is sourced from PubChem (CID 159134345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).