azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one

C25H27F3N2O2 — CID 143727304

IUPACazane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(/C=C2\CC3(CCC3)OCc3cc(C(F)(F)F)ccc32)c2c(c1)NC(=O)CC2.N
InChIInChI=1S/C25H24F3NO2.H3N/c1-15-9-16(21-5-6-23(30)29-22(21)10-15)11-17-13-24(7-2-8-24)31-14-18-12-19(25(26,27)28)3-4-20(17)18;/h3-4,9-12H,2,5-8,13-14H2,1H3,(H,29,30);1H3/b17-11+;
InChIKeyOHMMGCCEQUTJLB-SJDTYFKWSA-N
MW444.50 g/mol
LogP6.44
Rot. Bonds1

About azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one

azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 143727304) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Nameazane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID143727304
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Nameazane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(/C=C2\CC3(CCC3)OCc3cc(C(F)(F)F)ccc32)c2c(c1)NC(=O)CC2.N
InChIInChI=1S/C25H24F3NO2.H3N/c1-15-9-16(21-5-6-23(30)29-22(21)10-15)11-17-13-24(7-2-8-24)31-14-18-12-19(25(26,27)28)3-4-20(17)18;/h3-4,9-12H,2,5-8,13-14H2,1H3,(H,29,30);1H3/b17-11+;
InChIKeyOHMMGCCEQUTJLB-SJDTYFKWSA-N
XLogP6.44
TPSA73.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 143727304) is azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one is Cc1cc(/C=C2\CC3(CCC3)OCc3cc(C(F)(F)F)ccc32)c2c(c1)NC(=O)CC2.N.
What is the InChIKey of azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OHMMGCCEQUTJLB-SJDTYFKWSA-N. The full InChI is InChI=1S/C25H24F3NO2.H3N/c1-15-9-16(21-5-6-23(30)29-22(21)10-15)11-17-13-24(7-2-8-24)31-14-18-12-19(25(26,27)28)3-4-20(17)18;/h3-4,9-12H,2,5-8,13-14H2,1H3,(H,29,30);1H3/b17-11+;.
What are the key properties of azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one?
azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 444.50 g/mol, XLogP of 6.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 143727304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).