13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C27H26F2N2O3 — CID 45280531

IUPAC13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C27H26F2N2O3/c28-20-4-8-26(25(29)16-20)30-21-5-7-23-19(15-21)2-1-18-3-6-22(17-24(18)27(23)32)34-14-11-31-9-12-33-13-10-31/h3-8,15-17,30H,1-2,9-14H2
InChIKeyVFNIKEKVRPXGNA-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.75
Rot. Bonds6

About 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280531) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280531
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C27H26F2N2O3/c28-20-4-8-26(25(29)16-20)30-21-5-7-23-19(15-21)2-1-18-3-6-22(17-24(18)27(23)32)34-14-11-31-9-12-33-13-10-31/h3-8,15-17,30H,1-2,9-14H2
InChIKeyVFNIKEKVRPXGNA-UHFFFAOYSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Related Compounds

Skepinone-L
CID 45279963
2-(2-Amino-4-fluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280411
2-(2,4-Difluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280412
5-Methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280465
2-Anilino-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280466
5-Methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280467
13-(4-Fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280468
(S)-2-(2,4-Difluorophenylamino)-8-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280584
8-(2,4-Difluorophenylamino)-1-methoxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280640
13-(2-Aminoanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 60148471
2-(2,4-Difluorophenylamino)-8-methoxy-10,11-dihydrodibenzo[a,d]cyclo-hepten-5-one
CID 60167137
2-(2-Aminophenylamino)-8-methoxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 60167281

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280531) is 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is VFNIKEKVRPXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c28-20-4-8-26(25(29)16-20)30-21-5-7-23-19(15-21)2-1-18-3-6-22(17-24(18)27(23)32)34-14-11-31-9-12-33-13-10-31/h3-8,15-17,30H,1-2,9-14H2.
What are the key properties of 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 464.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).