6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C25H23F2NO4 — CID 146174597

IUPAC6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(COC[C@@H](O)CO)cc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C25H23F2NO4/c26-18-4-8-24(23(27)11-18)28-19-5-7-22-17(10-19)3-2-16-9-15(1-6-21(16)25(22)31)13-32-14-20(30)12-29/h1,4-11,20,28-30H,2-3,12-14H2/t20-/m0/s1
InChIKeyDJYPBWJBPVCHAC-FQEVSTJZSA-N
MW439.46 g/mol
LogP3.91
Rot. Bonds7

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

6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 146174597) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID146174597
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(COC[C@@H](O)CO)cc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C25H23F2NO4/c26-18-4-8-24(23(27)11-18)28-19-5-7-22-17(10-19)3-2-16-9-15(1-6-21(16)25(22)31)13-32-14-20(30)12-29/h1,4-11,20,28-30H,2-3,12-14H2/t20-/m0/s1
InChIKeyDJYPBWJBPVCHAC-FQEVSTJZSA-N
XLogP3.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]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 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 146174597) is 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]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 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(COC[C@@H](O)CO)cc2CCc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is DJYPBWJBPVCHAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23F2NO4/c26-18-4-8-24(23(27)11-18)28-19-5-7-22-17(10-19)3-2-16-9-15(1-6-21(16)25(22)31)13-32-14-20(30)12-29/h1,4-11,20,28-30H,2-3,12-14H2/t20-/m0/s1.
What are the key properties of 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 439.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-13-[[(2S)-2,3-dihydroxypropoxy]methyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 146174597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).