6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

C22H18F3N3O2 — CID 53262668

IUPAC6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESNCc1ccc(-c2nc3c(cc2-c2ccccc2)N(CC(F)(F)F)C(=O)CO3)cc1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)13-28-18-10-17(15-4-2-1-3-5-15)20(27-21(18)30-12-19(28)29)16-8-6-14(11-26)7-9-16/h1-10H,11-13,26H2
InChIKeyDIBMWDHSKYBETO-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.16
Rot. Bonds4

About 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 53262668) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID53262668
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESNCc1ccc(-c2nc3c(cc2-c2ccccc2)N(CC(F)(F)F)C(=O)CO3)cc1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)13-28-18-10-17(15-4-2-1-3-5-15)20(27-21(18)30-12-19(28)29)16-8-6-14(11-26)7-9-16/h1-10H,11-13,26H2
InChIKeyDIBMWDHSKYBETO-UHFFFAOYSA-N
XLogP4.16
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (CID 53262668) is 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is NCc1ccc(-c2nc3c(cc2-c2ccccc2)N(CC(F)(F)F)C(=O)CO3)cc1.
What is the InChIKey of 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is DIBMWDHSKYBETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)13-28-18-10-17(15-4-2-1-3-5-15)20(27-21(18)30-12-19(28)29)16-8-6-14(11-26)7-9-16/h1-10H,11-13,26H2.
What are the key properties of 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 413.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 53262668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).