24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene

C33H30F2N6O2 — CID 171079028

IUPAC24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene
SMILESCC1(C)COCCC(c2ccccc2F)n2ccc(n2)-c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C33H30F2N6O2/c1-33(2)20-42-15-12-30(24-8-3-4-9-26(24)34)41-14-11-28(38-41)21-6-5-7-22(16-21)43-32-25(18-40-19-31(33)37-39-40)23-10-13-36-29(23)17-27(32)35/h3-11,13-14,16-17,19,30,36H,12,15,18,20H2,1-2H3
InChIKeyBRELIBXJOCUYKC-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.03
Rot. Bonds1

About 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene

24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene (PubChem CID 171079028) has the molecular formula C33H30F2N6O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene.

Molecular Properties

Compound Name24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene
PubChem CID171079028
Molecular FormulaC33H30F2N6O2
Molecular Weight580.64 g/mol
Exact Mass580.24
IUPAC Name24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene
SMILESCC1(C)COCCC(c2ccccc2F)n2ccc(n2)-c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C33H30F2N6O2/c1-33(2)20-42-15-12-30(24-8-3-4-9-26(24)34)41-14-11-28(38-41)21-6-5-7-22(16-21)43-32-25(18-40-19-31(33)37-39-40)23-10-13-36-29(23)17-27(32)35/h3-11,13-14,16-17,19,30,36H,12,15,18,20H2,1-2H3
InChIKeyBRELIBXJOCUYKC-UHFFFAOYSA-N
XLogP7.03
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene?
The IUPAC name of 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene (CID 171079028) is 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene.
What is the SMILES notation for 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene?
The canonical SMILES for 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene is CC1(C)COCCC(c2ccccc2F)n2ccc(n2)-c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2.
What is the InChIKey of 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene?
The InChIKey is BRELIBXJOCUYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2/c1-33(2)20-42-15-12-30(24-8-3-4-9-26(24)34)41-14-11-28(38-41)21-6-5-7-22(16-21)43-32-25(18-40-19-31(33)37-39-40)23-10-13-36-29(23)17-27(32)35/h3-11,13-14,16-17,19,30,36H,12,15,18,20H2,1-2H3.
What are the key properties of 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene?
24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene has a molecular weight of 580.64 g/mol, XLogP of 7.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 24-fluoro-6-(2-fluorophenyl)-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaene is sourced from PubChem (CID 171079028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).