(6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C13H16N2O2 — CID 75529020

IUPAC(6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCN1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C13H16N2O2/c1-14-7-6-11-9-17-13(16)15(11)12-5-3-2-4-10(12)8-14/h2-5,11H,6-9H2,1H3/t11-/m0/s1
InChIKeyXLFPWJUZPCNTQS-NSHDSACASA-N
MW232.28 g/mol
LogP1.85
Rot. Bonds

About (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

(6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 75529020) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name(6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID75529020
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCN1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C13H16N2O2/c1-14-7-6-11-9-17-13(16)15(11)12-5-3-2-4-10(12)8-14/h2-5,11H,6-9H2,1H3/t11-/m0/s1
InChIKeyXLFPWJUZPCNTQS-NSHDSACASA-N
XLogP1.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 75529020) is (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is CN1CC[C@H]2COC(=O)N2c2ccccc2C1.
What is the InChIKey of (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is XLFPWJUZPCNTQS-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-7-6-11-9-17-13(16)15(11)12-5-3-2-4-10(12)8-14/h2-5,11H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
(6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 75529020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).