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

C23H17F2NO3 — CID 71546525

IUPACmethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C23H17F2NO3/c1-29-23(28)15-5-3-13-2-4-14-10-17(7-8-18(14)22(27)19(13)11-15)26-21-9-6-16(24)12-20(21)25/h3,5-12,26H,2,4H2,1H3
InChIKeyNNBDNXDPELULMX-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.82
Rot. Bonds3

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

methyl 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 71546525) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl 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 Namemethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
PubChem CID71546525
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Namemethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C23H17F2NO3/c1-29-23(28)15-5-3-13-2-4-14-10-17(7-8-18(14)22(27)19(13)11-15)26-21-9-6-16(24)12-20(21)25/h3,5-12,26H,2,4H2,1H3
InChIKeyNNBDNXDPELULMX-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 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

diethyl 7-methyl-2-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydroquinoline-3,6-dicarboxylate
CID 44354206
2-(2,4-Difluorophenylamino)-8-methoxy-10,11-dihydrodibenzo[a,d]cyclo-hepten-5-one
CID 60167137
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
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
ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate
CID 24794045
6-(2,4-Difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 71449477
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
Methyl 4-(4-benzamidophenyl)benzoate (23)
CID 86766302
Methyl 1-amino-4-(p-toluidino)anthraquinone-2-carboxylate
CID 103040

Frequently Asked Questions

What is the IUPAC name of methyl 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 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) is methyl 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 methyl 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 methyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of methyl 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 NNBDNXDPELULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c1-29-23(28)15-5-3-13-2-4-14-10-17(7-8-18(14)22(27)19(13)11-15)26-21-9-6-16(24)12-20(21)25/h3,5-12,26H,2,4H2,1H3.
What are the key properties of methyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate?
methyl 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 393.39 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 71546525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).