2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

C28H26F2N2O4 — CID 71546681

IUPAC2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESO=C(OCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C28H26F2N2O4/c29-21-5-8-26(25(30)17-21)31-22-6-7-23-19(15-22)3-1-18-2-4-20(16-24(18)27(23)33)28(34)36-14-11-32-9-12-35-13-10-32/h2,4-8,15-17,31H,1,3,9-14H2
InChIKeyMMYSIIRSPASJEJ-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.53
Rot. Bonds6

About 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate

2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate (PubChem CID 71546681) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
PubChem CID71546681
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESO=C(OCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C28H26F2N2O4/c29-21-5-8-26(25(30)17-21)31-22-6-7-23-19(15-22)3-1-18-2-4-20(16-24(18)27(23)33)28(34)36-14-11-32-9-12-35-13-10-32/h2,4-8,15-17,31H,1,3,9-14H2
InChIKeyMMYSIIRSPASJEJ-UHFFFAOYSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate with MolForge

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Related Compounds

Methyl 13-(3-benzamido-4-fluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 137651622
13-(2,4-Difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 71545200
13-(2,4-difluoroanilino)-N-(2-morpholin-4-ylethyl)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 71545858
Methyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546525
13-(2,4-Difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 71545857
Ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546526
Propyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546527
2-Hydroxyethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546529
2-morpholin-4-ylethyl 3-[3-[(1R,5S)-2-oxo-5-[[3-(trifluoromethyl)anilino]methyl]cyclopentyl]propyl]benzoate
CID 68196261
Ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate
CID 68867018
Methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate
CID 71185985
[2-(4-Ethylanilino)-1-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-oxoethyl] acetate
CID 123287793

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate (CID 71546681) is 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate is O=C(OCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
The InChIKey is MMYSIIRSPASJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c29-21-5-8-26(25(30)17-21)31-22-6-7-23-19(15-22)3-1-18-2-4-20(16-24(18)27(23)33)28(34)36-14-11-32-9-12-35-13-10-32/h2,4-8,15-17,31H,1,3,9-14H2.
What are the key properties of 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate is sourced from PubChem (CID 71546681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).