3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

C17H21N5O — CID 20798976

IUPAC3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ncncn2)C1=O
InChIInChI=1S/C17H21N5O/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)22(17(14)23)10-16-20-11-19-12-21-16/h2-4,6-7,11-12,14-15,18H,5,8-10H2,1H3
InChIKeyYMIGNXIDSIDLMA-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.71
Rot. Bonds4

About 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 20798976) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID20798976
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ncncn2)C1=O
InChIInChI=1S/C17H21N5O/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)22(17(14)23)10-16-20-11-19-12-21-16/h2-4,6-7,11-12,14-15,18H,5,8-10H2,1H3
InChIKeyYMIGNXIDSIDLMA-UHFFFAOYSA-N
XLogP1.71
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 20798976) is 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1CCCC(c2ccccc2)N(Cc2ncncn2)C1=O.
What is the InChIKey of 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is YMIGNXIDSIDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)22(17(14)23)10-16-20-11-19-12-21-16/h2-4,6-7,11-12,14-15,18H,5,8-10H2,1H3.
What are the key properties of 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 311.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-7-phenyl-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20798976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).