2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane

C15H23ClN4O — CID 158651053

IUPAC2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane
SMILESC.CCC12CCCCCN1c1nc(Cl)ncc1N(C)C2=O
InChIInChI=1S/C14H19ClN4O.CH4/c1-3-14-7-5-4-6-8-19(14)11-10(18(2)12(14)20)9-16-13(15)17-11;/h9H,3-8H2,1-2H3;1H4
InChIKeyIBOFDTIUCOKXIM-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.27
Rot. Bonds1

About 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane

2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane (PubChem CID 158651053) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane.

Molecular Properties

Compound Name2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane
PubChem CID158651053
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane
SMILESC.CCC12CCCCCN1c1nc(Cl)ncc1N(C)C2=O
InChIInChI=1S/C14H19ClN4O.CH4/c1-3-14-7-5-4-6-8-19(14)11-10(18(2)12(14)20)9-16-13(15)17-11;/h9H,3-8H2,1-2H3;1H4
InChIKeyIBOFDTIUCOKXIM-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane?
The IUPAC name of 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane (CID 158651053) is 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane.
What is the SMILES notation for 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane?
The canonical SMILES for 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane is C.CCC12CCCCCN1c1nc(Cl)ncc1N(C)C2=O.
What is the InChIKey of 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane?
The InChIKey is IBOFDTIUCOKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O.CH4/c1-3-14-7-5-4-6-8-19(14)11-10(18(2)12(14)20)9-16-13(15)17-11;/h9H,3-8H2,1-2H3;1H4.
What are the key properties of 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane?
2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane has a molecular weight of 310.83 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6a-ethyl-5-methyl-8,9,10,11-tetrahydro-7H-azepino[2,1-h]pteridin-6-one;methane is sourced from PubChem (CID 158651053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).