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

C14H21N5O — CID 23554932

IUPAC3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2ncncn2)C1=O
InChIInChI=1S/C14H21N5O/c1-15-11-6-5-10-3-2-4-12(10)19(14(11)20)7-13-17-8-16-9-18-13/h8-12,15H,2-7H2,1H3
InChIKeyGEDOQVVEMBXKHP-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.75
Rot. Bonds3

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

3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554932) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 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 Name3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554932
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2ncncn2)C1=O
InChIInChI=1S/C14H21N5O/c1-15-11-6-5-10-3-2-4-12(10)19(14(11)20)7-13-17-8-16-9-18-13/h8-12,15H,2-7H2,1H3
InChIKeyGEDOQVVEMBXKHP-UHFFFAOYSA-N
XLogP0.75
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554932) is 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 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 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(Cc2ncncn2)C1=O.
What is the InChIKey of 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 GEDOQVVEMBXKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-15-11-6-5-10-3-2-4-12(10)19(14(11)20)7-13-17-8-16-9-18-13/h8-12,15H,2-7H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
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 275.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 23554932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).