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

C24H21F2NO4 — CID 45279912

IUPAC13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIInChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m0/s1
InChIKeyHXMGCTFLLWPVFM-SFHVURJKSA-N
MW425.43 g/mol
LogP3.77
Rot. Bonds6

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

13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45279912) has the molecular formula C24H21F2NO4 and a molecular weight of 425.43 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]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-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45279912
Molecular FormulaC24H21F2NO4
Molecular Weight425.43 g/mol
Exact Mass425.14
IUPAC Name13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIInChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m0/s1
InChIKeyHXMGCTFLLWPVFM-SFHVURJKSA-N
XLogP3.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]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-[(2S)-2,3-dihydroxypropoxy]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-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45279912) is 13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]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-[(2S)-2,3-dihydroxypropoxy]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-[(2S)-2,3-dihydroxypropoxy]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(OC[C@@H](O)CO)cc21.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is HXMGCTFLLWPVFM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m0/s1.
What are the key properties of 13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 425.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45279912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).