12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C23H29FN4O — CID 46950973

IUPAC12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(F)c(CN2C3CCC2c2cnc(N4CCCC(C)C4)nc2C3)c1
InChIInChI=1S/C23H29FN4O/c1-15-4-3-9-27(13-15)23-25-12-19-21(26-23)11-17-5-8-22(19)28(17)14-16-10-18(29-2)6-7-20(16)24/h6-7,10,12,15,17,22H,3-5,8-9,11,13-14H2,1-2H3
InChIKeyJJFATWFYUMAARE-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.12
Rot. Bonds4

About 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 46950973) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID46950973
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc(F)c(CN2C3CCC2c2cnc(N4CCCC(C)C4)nc2C3)c1
InChIInChI=1S/C23H29FN4O/c1-15-4-3-9-27(13-15)23-25-12-19-21(26-23)11-17-5-8-22(19)28(17)14-16-10-18(29-2)6-7-20(16)24/h6-7,10,12,15,17,22H,3-5,8-9,11,13-14H2,1-2H3
InChIKeyJJFATWFYUMAARE-UHFFFAOYSA-N
XLogP4.12
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 46950973) is 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COc1ccc(F)c(CN2C3CCC2c2cnc(N4CCCC(C)C4)nc2C3)c1.
What is the InChIKey of 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is JJFATWFYUMAARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-15-4-3-9-27(13-15)23-25-12-19-21(26-23)11-17-5-8-22(19)28(17)14-16-10-18(29-2)6-7-20(16)24/h6-7,10,12,15,17,22H,3-5,8-9,11,13-14H2,1-2H3.
What are the key properties of 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 396.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 46950973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).