8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C25H19F3N2O5 — CID 139467971

IUPAC8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc21
InChIInChI=1S/C25H19F3N2O5/c26-25(27,28)35-18-5-7-22-20(14-18)29-23(31)19-13-16(4-6-21(19)34-22)15-2-1-3-17(12-15)24(32)30-8-10-33-11-9-30/h1-7,12-14H,8-11H2,(H,29,31)
InChIKeyFAORGFDQMGBNGY-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.08
Rot. Bonds3

About 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139467971) has the molecular formula C25H19F3N2O5 and a molecular weight of 484.43 g/mol. Its IUPAC name is 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139467971
Molecular FormulaC25H19F3N2O5
Molecular Weight484.43 g/mol
Exact Mass484.12
IUPAC Name8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc21
InChIInChI=1S/C25H19F3N2O5/c26-25(27,28)35-18-5-7-22-20(14-18)29-23(31)19-13-16(4-6-21(19)34-22)15-2-1-3-17(12-15)24(32)30-8-10-33-11-9-30/h1-7,12-14H,8-11H2,(H,29,31)
InChIKeyFAORGFDQMGBNGY-UHFFFAOYSA-N
XLogP5.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
CID 23653531
3-Fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one
CID 11569025
N-(2,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 871808
N-hydroxy-6-(3-methoxy-6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanamide
CID 11848476
N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide
CID 59604853
N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044108
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzamide
CID 1241232
2H-Chromene-3-carboxylic acid [2,5-diethoxy-4-(2-methyl-benzoylamino)-phenyl]-amide
CID 3192766
3-(2,4-difluoroanilino)-7-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
CID 72713545
3-(2,4-difluoroanilino)-9-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
CID 72713552
3-(2,4-difluoroanilino)-8-(2-morpholin-4-ylethoxy)-6H-benzo[c][1]benzoxepin-11-one
CID 72713978
N-(oxan-4-yl)-4-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134809707

Frequently Asked Questions

What is the IUPAC name of 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139467971) is 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc21.
What is the InChIKey of 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is FAORGFDQMGBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5/c26-25(27,28)35-18-5-7-22-20(14-18)29-23(31)19-13-16(4-6-21(19)34-22)15-2-1-3-17(12-15)24(32)30-8-10-33-11-9-30/h1-7,12-14H,8-11H2,(H,29,31).
What are the key properties of 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 484.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139467971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).