13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C27H25F2NO3 — CID 45280527

IUPAC13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)C[C@]1(O)C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C27H25F2NO3/c1-26(2)14-27(26,33)25(32)17-6-4-15-3-5-16-11-19(8-9-20(16)24(31)21(15)12-17)30-23-10-7-18(28)13-22(23)29/h4,6-13,25,30,32-33H,3,5,14H2,1-2H3/t25?,27-/m0/s1
InChIKeySXUUDKYOFLDROA-GPNIZQGCSA-N
MW449.50 g/mol
LogP5.23
Rot. Bonds4

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

13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280527) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]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-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280527
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)C[C@]1(O)C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C27H25F2NO3/c1-26(2)14-27(26,33)25(32)17-6-4-15-3-5-16-11-19(8-9-20(16)24(31)21(15)12-17)30-23-10-7-18(28)13-22(23)29/h4,6-13,25,30,32-33H,3,5,14H2,1-2H3/t25?,27-/m0/s1
InChIKeySXUUDKYOFLDROA-GPNIZQGCSA-N
XLogP5.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]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-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280527) is 13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]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-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]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-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is CC1(C)C[C@]1(O)C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is SXUUDKYOFLDROA-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-26(2)14-27(26,33)25(32)17-6-4-15-3-5-16-11-19(8-9-20(16)24(31)21(15)12-17)30-23-10-7-18(28)13-22(23)29/h4,6-13,25,30,32-33H,3,5,14H2,1-2H3/t25?,27-/m0/s1.
What are the key properties of 13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 449.50 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-[hydroxy-[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).