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

C27H25F2NO4 — CID 54587823

IUPAC13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIInChI=1S/C27H25F2NO4/c1-27(2)33-15-21(34-27)14-32-20-8-5-16-3-4-17-11-19(7-9-22(17)26(31)23(16)13-20)30-25-10-6-18(28)12-24(25)29/h5-13,21,30H,3-4,14-15H2,1-2H3/t21-/m0/s1
InChIKeyFJHQQGSCEFCSHX-NRFANRHFSA-N
MW465.50 g/mol
LogP5.57
Rot. Bonds5

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

13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 54587823) has the molecular formula C27H25F2NO4 and a molecular weight of 465.50 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID54587823
Molecular FormulaC27H25F2NO4
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIInChI=1S/C27H25F2NO4/c1-27(2)33-15-21(34-27)14-32-20-8-5-16-3-4-17-11-19(7-9-22(17)26(31)23(16)13-20)30-25-10-6-18(28)12-24(25)29/h5-13,21,30H,3-4,14-15H2,1-2H3/t21-/m0/s1
InChIKeyFJHQQGSCEFCSHX-NRFANRHFSA-N
XLogP5.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 54587823) is 13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is FJHQQGSCEFCSHX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25F2NO4/c1-27(2)33-15-21(34-27)14-32-20-8-5-16-3-4-17-11-19(7-9-22(17)26(31)23(16)13-20)30-25-10-6-18(28)12-24(25)29/h5-13,21,30H,3-4,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 465.50 g/mol, XLogP of 5.57, 5 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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 54587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).