(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C28H30F3N3O4 — CID 59150000

IUPAC(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESC[C@@H]1CN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)C[C@H](C)O1
InChIInChI=1S/C28H30F3N3O4/c1-16-14-34(15-17(2)38-16)24-10-19-5-7-21(13-23(19)33-27(24)36)32-26(35)11-18-4-3-9-37-25-12-20(28(29,30)31)6-8-22(18)25/h5-8,11-13,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,32,35)(H,33,36)/b18-11+/t16-,17+,24?
InChIKeyJFCJRSINGRKSDM-RWUJJLCCSA-N
MW529.56 g/mol
LogP4.87
Rot. Bonds3

About (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150000) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID59150000
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESC[C@@H]1CN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)C[C@H](C)O1
InChIInChI=1S/C28H30F3N3O4/c1-16-14-34(15-17(2)38-16)24-10-19-5-7-21(13-23(19)33-27(24)36)32-26(35)11-18-4-3-9-37-25-12-20(28(29,30)31)6-8-22(18)25/h5-8,11-13,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,32,35)(H,33,36)/b18-11+/t16-,17+,24?
InChIKeyJFCJRSINGRKSDM-RWUJJLCCSA-N
XLogP4.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150000) is (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is C[C@@H]1CN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)C[C@H](C)O1.
What is the InChIKey of (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is JFCJRSINGRKSDM-RWUJJLCCSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-16-14-34(15-17(2)38-16)24-10-19-5-7-21(13-23(19)33-27(24)36)32-26(35)11-18-4-3-9-37-25-12-20(28(29,30)31)6-8-22(18)25/h5-8,11-13,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,32,35)(H,33,36)/b18-11+/t16-,17+,24?.
What are the key properties of (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 529.56 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 59150000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).