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

C28H27F2N3O3 — CID 71545858

IUPAC13-(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
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C28H27F2N3O3/c29-21-5-8-26(25(30)17-21)32-22-6-7-23-19(15-22)3-1-18-2-4-20(16-24(18)27(23)34)28(35)31-9-10-33-11-13-36-14-12-33/h2,4-8,15-17,32H,1,3,9-14H2,(H,31,35)
InChIKeyVMFNQUXLGZVDCW-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.10
Rot. Bonds6

About 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

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 (PubChem CID 71545858) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID71545858
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name13-(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
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C28H27F2N3O3/c29-21-5-8-26(25(30)17-21)32-22-6-7-23-19(15-22)3-1-18-2-4-20(16-24(18)27(23)34)28(35)31-9-10-33-11-13-36-14-12-33/h2,4-8,15-17,32H,1,3,9-14H2,(H,31,35)
InChIKeyVMFNQUXLGZVDCW-UHFFFAOYSA-N
XLogP4.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[(3-Benzamido-4-Fluoranyl-Phenyl)amino]-~{n}-(2-Morpholin-4-Ylethyl)-11-Oxidanylidene-5,6-Dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-Carboxamide
CID 71545859
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90408889
13-(5-benzamido-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 137642948
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
13-(3-benzamido-4-fluoroanilino)-N-(2-hydroxyethyl)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137632254
13-(5-benzamido-2,4-difluoroanilino)-N-(2,3-dihydroxypropyl)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137633566
13-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]anilino]-N-methyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137635421
13-[2,4-difluoro-5-[(4-fluorobenzoyl)amino]anilino]-N-methyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137642113
13-(3-benzamido-4-fluoroanilino)-N-methyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137649779
13-(5-benzamido-2,4-difluoroanilino)-N-(2-hydroxyethyl)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137651977
13-(3-benzamido-4-fluoroanilino)-N-(2,3-dihydroxypropyl)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137653285
13-[2,4-difluoro-5-[[4-(trifluoromethyl)benzoyl]amino]anilino]-N-methyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137657506

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of 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?
The InChIKey is VMFNQUXLGZVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c29-21-5-8-26(25(30)17-21)32-22-6-7-23-19(15-22)3-1-18-2-4-20(16-24(18)27(23)34)28(35)31-9-10-33-11-13-36-14-12-33/h2,4-8,15-17,32H,1,3,9-14H2,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 491.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71545858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).