(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one

C18H17F3N2O3 — CID 170748523

IUPAC(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(N)ccc2N([C@@H](C)c2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=1S/C18H17F3N2O3/c1-10(12-4-3-5-14(8-12)26-18(19,20)21)23-15-7-6-13(22)9-16(15)25-11(2)17(23)24/h3-11H,22H2,1-2H3/t10-,11+/m0/s1
InChIKeyGSMANZUCPMNGFY-WDEREUQCSA-N
MW366.34 g/mol
LogP4.04
Rot. Bonds3

About (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one

(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 170748523) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one
PubChem CID170748523
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(N)ccc2N([C@@H](C)c2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=1S/C18H17F3N2O3/c1-10(12-4-3-5-14(8-12)26-18(19,20)21)23-15-7-6-13(22)9-16(15)25-11(2)17(23)24/h3-11H,22H2,1-2H3/t10-,11+/m0/s1
InChIKeyGSMANZUCPMNGFY-WDEREUQCSA-N
XLogP4.04
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one (CID 170748523) is (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one is C[C@H]1Oc2cc(N)ccc2N([C@@H](C)c2cccc(OC(F)(F)F)c2)C1=O.
What is the InChIKey of (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is GSMANZUCPMNGFY-WDEREUQCSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-10(12-4-3-5-14(8-12)26-18(19,20)21)23-15-7-6-13(22)9-16(15)25-11(2)17(23)24/h3-11H,22H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one?
(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 366.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 170748523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).