(6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C14H18N2O4S — CID 75529146

About (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529146) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 75529146
• Molecular Formula: C14H18N2O4S
• Molecular Weight: 310.38 g/mol
• Exact Mass: 310.10
• IUPAC Name: (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(S(C)(=O)=O)C2
• InChI: InChI=1S/C14H18N2O4S/c1-10-3-4-11-8-15(21(2,18)19)6-5-12-9-20-14(17)16(12)13(11)7-10/h3-4,7,12H,5-6,8-9H2,1-2H3/t12-/m0/s1
• InChIKey: MXTRNCANZRRLKH-LBPRGKRZSA-N
• XLogP: 1.49
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.38
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529146) is (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(S(C)(=O)=O)C2.

What is the InChIKey of (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is MXTRNCANZRRLKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-3-4-11-8-15(21(2,18)19)6-5-12-9-20-14(17)16(12)13(11)7-10/h3-4,7,12H,5-6,8-9H2,1-2H3/t12-/m0/s1.

What are the key properties of (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

(6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 310.38 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).