12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C20H18FN3O2 — CID 164762296

About 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164762296) has the molecular formula C20H18FN3O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• PubChem CID: 164762296
• Molecular Formula: C20H18FN3O2
• Molecular Weight: 353.39 g/mol
• Exact Mass: 353.15
• IUPAC Name: 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• SMILES: [2H]C1([2H])ONC(=O)c2cccc3[nH]c(-c4ccc([C@@H]5CCCN5)c(F)c4)c1c23
• InChI: InChI=1S/C20H18FN3O2/c21-15-9-11(6-7-12(15)16-5-2-8-22-16)19-14-10-26-24-20(25)13-3-1-4-17(23-19)18(13)14/h1,3-4,6-7,9,16,22-23H,2,5,8,10H2,(H,24,25)/t16-/m0/s1/i10D2
• InChIKey: QYXUYLFPBVAQPJ-BBBKFJJDSA-N
• XLogP: 3.57
• TPSA: 66.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.39
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The IUPAC name of 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164762296) is 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is [2H]C1([2H])ONC(=O)c2cccc3[nH]c(-c4ccc([C@@H]5CCCN5)c(F)c4)c1c23.

What is the InChIKey of 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The InChIKey is QYXUYLFPBVAQPJ-BBBKFJJDSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-15-9-11(6-7-12(15)16-5-2-8-22-16)19-14-10-26-24-20(25)13-3-1-4-17(23-19)18(13)14/h1,3-4,6-7,9,16,22-23H,2,5,8,10H2,(H,24,25)/t16-/m0/s1/i10D2.

What are the key properties of 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 353.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 164762296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).