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

C16H13F3N2O2 — CID 12001657

IUPAC(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESN[C@H]1COc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C16H13F3N2O2/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/h1-7,12H,8,20H2,(H,21,22)/t12-/m0/s1
InChIKeyVUOHXABRMKVVRU-LBPRGKRZSA-N
MW322.29 g/mol
LogP3.03
Rot. Bonds1

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

(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 12001657) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID12001657
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESN[C@H]1COc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C16H13F3N2O2/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/h1-7,12H,8,20H2,(H,21,22)/t12-/m0/s1
InChIKeyVUOHXABRMKVVRU-LBPRGKRZSA-N
XLogP3.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 12001657) is (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is N[C@H]1COc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.
What is the InChIKey of (3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is VUOHXABRMKVVRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H13F3N2O2/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/h1-7,12H,8,20H2,(H,21,22)/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?
(3S)-3-amino-8-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 322.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 12001657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).