6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene

C28H26FN — CID 170420112

IUPAC6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene
SMILESCC1C=c2c(ccc3c(F)cccc23)=C2NC1(C)C(C)C1=C2CC2C=CC=CC2=C1
InChIInChI=1S/C28H26FN/c1-16-13-24-20-9-6-10-26(29)21(20)11-12-22(24)27-25-15-19-8-5-4-7-18(19)14-23(25)17(2)28(16,3)30-27/h4-14,16-17,19,30H,15H2,1-3H3
InChIKeyYSGAIKJSAWZYJD-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.88
Rot. Bonds

About 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene

6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene (PubChem CID 170420112) has the molecular formula C28H26FN and a molecular weight of 395.52 g/mol. Its IUPAC name is 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene.

Molecular Properties

Compound Name6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene
PubChem CID170420112
Molecular FormulaC28H26FN
Molecular Weight395.52 g/mol
Exact Mass395.20
IUPAC Name6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene
SMILESCC1C=c2c(ccc3c(F)cccc23)=C2NC1(C)C(C)C1=C2CC2C=CC=CC2=C1
InChIInChI=1S/C28H26FN/c1-16-13-24-20-9-6-10-26(29)21(20)11-12-22(24)27-25-15-19-8-5-4-7-18(19)14-23(25)17(2)28(16,3)30-27/h4-14,16-17,19,30H,15H2,1-3H3
InChIKeyYSGAIKJSAWZYJD-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene?
The IUPAC name of 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene (CID 170420112) is 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene.
What is the SMILES notation for 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene?
The canonical SMILES for 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene is CC1C=c2c(ccc3c(F)cccc23)=C2NC1(C)C(C)C1=C2CC2C=CC=CC2=C1.
What is the InChIKey of 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene?
The InChIKey is YSGAIKJSAWZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN/c1-16-13-24-20-9-6-10-26(29)21(20)11-12-22(24)27-25-15-19-8-5-4-7-18(19)14-23(25)17(2)28(16,3)30-27/h4-14,16-17,19,30H,15H2,1-3H3.
What are the key properties of 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene?
6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene has a molecular weight of 395.52 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-13,14,15-trimethyl-26-azahexacyclo[12.11.1.02,11.05,10.016,25.018,23]hexacosa-1,3,5(10),6,8,11,16(25),17,19,21-decaene is sourced from PubChem (CID 170420112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).