1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine

C28H44FN5 — CID 20610179

IUPAC1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine
SMILESCN1CCCC(F)CCCN(C)CCN(Cc2ccc(CN(C)Cc3ccccn3)cc2)CC1
InChIInChI=1S/C28H44FN5/c1-31-16-6-8-27(29)9-7-17-32(2)19-21-34(20-18-31)23-26-13-11-25(12-14-26)22-33(3)24-28-10-4-5-15-30-28/h4-5,10-15,27H,6-9,16-24H2,1-3H3
InChIKeyLUAIJSXZVBZMTF-UHFFFAOYSA-N
MW469.69 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine

1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 20610179) has the molecular formula C28H44FN5 and a molecular weight of 469.69 g/mol. Its IUPAC name is 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine
PubChem CID20610179
Molecular FormulaC28H44FN5
Molecular Weight469.69 g/mol
Exact Mass469.36
IUPAC Name1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine
SMILESCN1CCCC(F)CCCN(C)CCN(Cc2ccc(CN(C)Cc3ccccn3)cc2)CC1
InChIInChI=1S/C28H44FN5/c1-31-16-6-8-27(29)9-7-17-32(2)19-21-34(20-18-31)23-26-13-11-25(12-14-26)22-33(3)24-28-10-4-5-15-30-28/h4-5,10-15,27H,6-9,16-24H2,1-3H3
InChIKeyLUAIJSXZVBZMTF-UHFFFAOYSA-N
XLogP4.29
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.69
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine (CID 20610179) is 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine is CN1CCCC(F)CCCN(C)CCN(Cc2ccc(CN(C)Cc3ccccn3)cc2)CC1.
What is the InChIKey of 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is LUAIJSXZVBZMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FN5/c1-31-16-6-8-27(29)9-7-17-32(2)19-21-34(20-18-31)23-26-13-11-25(12-14-26)22-33(3)24-28-10-4-5-15-30-28/h4-5,10-15,27H,6-9,16-24H2,1-3H3.
What are the key properties of 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine?
1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 469.69 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(11-fluoro-1,7-dimethyl-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 20610179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).