(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene

C26H29FN2 — CID 174097753

IUPAC(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene
SMILESC=C1CCCC2=C3CN4C(=C)C5=C(C=C4C3=N/C(=C/C(F)=C1C)C2)C(C)CCC5
InChIInChI=1S/C26H29FN2/c1-15-7-5-9-19-11-20(12-24(27)17(15)3)28-26-23(19)14-29-18(4)21-10-6-8-16(2)22(21)13-25(26)29/h12-13,16H,1,4-11,14H2,2-3H3/b20-12+,24-17?
InChIKeyOWPYAQGIHFUZDP-BJCXTYANSA-N
MW388.53 g/mol
LogP6.84
Rot. Bonds

About (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene

(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene (PubChem CID 174097753) has the molecular formula C26H29FN2 and a molecular weight of 388.53 g/mol. Its IUPAC name is (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene.

Molecular Properties

Compound Name(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene
PubChem CID174097753
Molecular FormulaC26H29FN2
Molecular Weight388.53 g/mol
Exact Mass388.23
IUPAC Name(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene
SMILESC=C1CCCC2=C3CN4C(=C)C5=C(C=C4C3=N/C(=C/C(F)=C1C)C2)C(C)CCC5
InChIInChI=1S/C26H29FN2/c1-15-7-5-9-19-11-20(12-24(27)17(15)3)28-26-23(19)14-29-18(4)21-10-6-8-16(2)22(21)13-25(26)29/h12-13,16H,1,4-11,14H2,2-3H3/b20-12+,24-17?
InChIKeyOWPYAQGIHFUZDP-BJCXTYANSA-N
XLogP6.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene?
The IUPAC name of (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene (CID 174097753) is (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene.
What is the SMILES notation for (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene?
The canonical SMILES for (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene is C=C1CCCC2=C3CN4C(=C)C5=C(C=C4C3=N/C(=C/C(F)=C1C)C2)C(C)CCC5.
What is the InChIKey of (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene?
The InChIKey is OWPYAQGIHFUZDP-BJCXTYANSA-N. The full InChI is InChI=1S/C26H29FN2/c1-15-7-5-9-19-11-20(12-24(27)17(15)3)28-26-23(19)14-29-18(4)21-10-6-8-16(2)22(21)13-25(26)29/h12-13,16H,1,4-11,14H2,2-3H3/b20-12+,24-17?.
What are the key properties of (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene?
(16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene has a molecular weight of 388.53 g/mol, XLogP of 6.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-18-fluoro-10,19-dimethyl-5,20-dimethylidene-4,15-diazapentacyclo[14.7.1.02,14.04,13.06,11]tetracosa-1,6(11),12,14,16,18-hexaene is sourced from PubChem (CID 174097753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).