(10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one

C12H16N4O — CID 10082668

IUPAC(10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCCn1nc(C)c2c1C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C12H16N4O/c1-3-16-11-10(8(2)14-16)13-7-9-5-4-6-15(9)12(11)17/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyFHZPAVKMJUQKGT-VIFPVBQESA-N
MW232.29 g/mol
LogP1.53
Rot. Bonds1

About (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one

(10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one (PubChem CID 10082668) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name(10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one
PubChem CID10082668
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCCn1nc(C)c2c1C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C12H16N4O/c1-3-16-11-10(8(2)14-16)13-7-9-5-4-6-15(9)12(11)17/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyFHZPAVKMJUQKGT-VIFPVBQESA-N
XLogP1.53
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one?
The IUPAC name of (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one (CID 10082668) is (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one.
What is the SMILES notation for (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one?
The canonical SMILES for (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one is CCn1nc(C)c2c1C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one?
The InChIKey is FHZPAVKMJUQKGT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-16-11-10(8(2)14-16)13-7-9-5-4-6-15(9)12(11)17/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one?
(10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one has a molecular weight of 232.29 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-ethyl-6-methyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-trien-2-one is sourced from PubChem (CID 10082668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).