4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C15H23N5O — CID 21366195

IUPAC4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(Cc2ncncn2)C2CCCC2CC1C
InChIInChI=1S/C15H23N5O/c1-10-6-11-4-3-5-12(11)20(15(21)14(10)16-2)7-13-18-8-17-9-19-13/h8-12,14,16H,3-7H2,1-2H3
InChIKeyJHXADPAGFVLBAA-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.00
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 21366195) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID21366195
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(Cc2ncncn2)C2CCCC2CC1C
InChIInChI=1S/C15H23N5O/c1-10-6-11-4-3-5-12(11)20(15(21)14(10)16-2)7-13-18-8-17-9-19-13/h8-12,14,16H,3-7H2,1-2H3
InChIKeyJHXADPAGFVLBAA-UHFFFAOYSA-N
XLogP1.00
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 21366195) is 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1C(=O)N(Cc2ncncn2)C2CCCC2CC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is JHXADPAGFVLBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-10-6-11-4-3-5-12(11)20(15(21)14(10)16-2)7-13-18-8-17-9-19-13/h8-12,14,16H,3-7H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 21366195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).