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

C11H16N4O — CID 10376175

IUPAC(10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
SMILESCc1nn(C)c2c1NC[C@@H]1CCCN1C2=O
InChIInChI=1S/C11H16N4O/c1-7-9-10(14(2)13-7)11(16)15-5-3-4-8(15)6-12-9/h8,12H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyNXFVLROQFWEKOA-QMMMGPOBSA-N
MW220.28 g/mol
LogP0.76
Rot. Bonds

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

(10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one (PubChem CID 10376175) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one.

Molecular Properties

Compound Name(10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
PubChem CID10376175
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name(10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
SMILESCc1nn(C)c2c1NC[C@@H]1CCCN1C2=O
InChIInChI=1S/C11H16N4O/c1-7-9-10(14(2)13-7)11(16)15-5-3-4-8(15)6-12-9/h8,12H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyNXFVLROQFWEKOA-QMMMGPOBSA-N
XLogP0.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
The IUPAC name of (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one (CID 10376175) is (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one.
What is the SMILES notation for (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
The canonical SMILES for (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one is Cc1nn(C)c2c1NC[C@@H]1CCCN1C2=O.
What is the InChIKey of (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
The InChIKey is NXFVLROQFWEKOA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O/c1-7-9-10(14(2)13-7)11(16)15-5-3-4-8(15)6-12-9/h8,12H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
(10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one has a molecular weight of 220.28 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4,6-dimethyl-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one is sourced from PubChem (CID 10376175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).