7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one

C20H17F5N2O4 — CID 134239069

IUPAC7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2=C(CC(C(=O)N3CC(OCc4ccc(C(F)(F)F)c(F)c4)C3)C(F)=C2)N1
InChIInChI=1S/C20H17F5N2O4/c21-14-5-17-16(26-18(28)9-31-17)4-12(14)19(29)27-6-11(7-27)30-8-10-1-2-13(15(22)3-10)20(23,24)25/h1-3,5,11-12H,4,6-9H2,(H,26,28)
InChIKeySQSOCJXJPZOSMG-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.80
Rot. Bonds4

About 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one

7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 134239069) has the molecular formula C20H17F5N2O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID134239069
Molecular FormulaC20H17F5N2O4
Molecular Weight444.36 g/mol
Exact Mass444.11
IUPAC Name7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2=C(CC(C(=O)N3CC(OCc4ccc(C(F)(F)F)c(F)c4)C3)C(F)=C2)N1
InChIInChI=1S/C20H17F5N2O4/c21-14-5-17-16(26-18(28)9-31-17)4-12(14)19(29)27-6-11(7-27)30-8-10-1-2-13(15(22)3-10)20(23,24)25/h1-3,5,11-12H,4,6-9H2,(H,26,28)
InChIKeySQSOCJXJPZOSMG-UHFFFAOYSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one (CID 134239069) is 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one is O=C1COC2=C(CC(C(=O)N3CC(OCc4ccc(C(F)(F)F)c(F)c4)C3)C(F)=C2)N1.
What is the InChIKey of 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is SQSOCJXJPZOSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O4/c21-14-5-17-16(26-18(28)9-31-17)4-12(14)19(29)27-6-11(7-27)30-8-10-1-2-13(15(22)3-10)20(23,24)25/h1-3,5,11-12H,4,6-9H2,(H,26,28).
What are the key properties of 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 444.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134239069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).