(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid

C18H14F6N2O4 — CID 12001656

IUPAC(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid
SMILESN[C@H]1COc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O2.C2HF3O2/c17-16(18,19)11-4-1-9(2-5-11)10-3-6-13-14(7-10)23-8-12(20)15(22)21-13;3-2(4,5)1(6)7/h1-7,12H,8,20H2,(H,21,22);(H,6,7)/t12-;/m0./s1
InChIKeyKYPMLXYWOCJIHC-YDALLXLXSA-N
MW436.31 g/mol
LogP3.66
Rot. Bonds1

About (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid

(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 12001656) has the molecular formula C18H14F6N2O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID12001656
Molecular FormulaC18H14F6N2O4
Molecular Weight436.31 g/mol
Exact Mass436.09
IUPAC Name(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid
SMILESN[C@H]1COc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O2.C2HF3O2/c17-16(18,19)11-4-1-9(2-5-11)10-3-6-13-14(7-10)23-8-12(20)15(22)21-13;3-2(4,5)1(6)7/h1-7,12H,8,20H2,(H,21,22);(H,6,7)/t12-;/m0./s1
InChIKeyKYPMLXYWOCJIHC-YDALLXLXSA-N
XLogP3.66
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid (CID 12001656) is (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid is N[C@H]1COc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KYPMLXYWOCJIHC-YDALLXLXSA-N. The full InChI is InChI=1S/C16H13F3N2O2.C2HF3O2/c17-16(18,19)11-4-1-9(2-5-11)10-3-6-13-14(7-10)23-8-12(20)15(22)21-13;3-2(4,5)1(6)7/h1-7,12H,8,20H2,(H,21,22);(H,6,7)/t12-;/m0./s1.
What are the key properties of (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid?
(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.31 g/mol, XLogP of 3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12001656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).