6-(2,4-difluoroanilino)-12-[[(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 45280642

IUPAC6-(2,4-difluoroanilino)-12-[[(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](COc2cccc3c2CCc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIInChI=1S/C27H25F2NO4/c1-27(2)33-15-19(34-27)14-32-25-5-3-4-22-21(25)9-6-16-12-18(8-10-20(16)26(22)31)30-24-11-7-17(28)13-23(24)29/h3-5,7-8,10-13,19,30H,6,9,14-15H2,1-2H3/t19-/m0/s1
InChIKeyAATVMRZKNFUAQQ-IBGZPJMESA-N
MW465.50 g/mol
LogP5.57
Rot. Bonds5

About 6-(2,4-difluoroanilino)-12-[[(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

6-(2,4-difluoroanilino)-12-[[(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 45280642) has the molecular formula C27H25F2NO4 and a molecular weight of 465.50 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-12-[[(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 Name6-(2,4-difluoroanilino)-12-[[(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 CID45280642
Molecular FormulaC27H25F2NO4
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name6-(2,4-difluoroanilino)-12-[[(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](COc2cccc3c2CCc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIInChI=1S/C27H25F2NO4/c1-27(2)33-15-19(34-27)14-32-25-5-3-4-22-21(25)9-6-16-12-18(8-10-20(16)26(22)31)30-24-11-7-17(28)13-23(24)29/h3-5,7-8,10-13,19,30H,6,9,14-15H2,1-2H3/t19-/m0/s1
InChIKeyAATVMRZKNFUAQQ-IBGZPJMESA-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 6-(2,4-difluoroanilino)-12-[[(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 6-(2,4-difluoroanilino)-12-[[(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 6-(2,4-difluoroanilino)-12-[[(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 45280642) is 6-(2,4-difluoroanilino)-12-[[(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 6-(2,4-difluoroanilino)-12-[[(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 6-(2,4-difluoroanilino)-12-[[(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](COc2cccc3c2CCc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1.
What is the InChIKey of 6-(2,4-difluoroanilino)-12-[[(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 AATVMRZKNFUAQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25F2NO4/c1-27(2)33-15-19(34-27)14-32-25-5-3-4-22-21(25)9-6-16-12-18(8-10-20(16)26(22)31)30-24-11-7-17(28)13-23(24)29/h3-5,7-8,10-13,19,30H,6,9,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 6-(2,4-difluoroanilino)-12-[[(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?
6-(2,4-difluoroanilino)-12-[[(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 6-(2,4-difluoroanilino)-12-[[(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 45280642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).