2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C22H21FN2O2 — CID 164995097

About 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164995097) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• PubChem CID: 164995097
• Molecular Formula: C22H21FN2O2
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.16
• IUPAC Name: 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• SMILES: O=C1COCc2c(-c3ccc([C@@H]4CCCNC4)cc3F)[nH]c3cccc1c23
• InChI: InChI=1S/C22H21FN2O2/c23-18-9-13(14-3-2-8-24-10-14)6-7-15(18)22-17-11-27-12-20(26)16-4-1-5-19(25-22)21(16)17/h1,4-7,9,14,24-25H,2-3,8,10-12H2/t14-/m1/s1
• InChIKey: GPBNVIMFDLWIEZ-CQSZACIVSA-N
• XLogP: 4.15
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164995097) is 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

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

The canonical SMILES for 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1COCc2c(-c3ccc([C@@H]4CCCNC4)cc3F)[nH]c3cccc1c23.

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

The InChIKey is GPBNVIMFDLWIEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-9-13(14-3-2-8-24-10-14)6-7-15(18)22-17-11-27-12-20(26)16-4-1-5-19(25-22)21(16)17/h1,4-7,9,14,24-25H,2-3,8,10-12H2/t14-/m1/s1.

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

2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 364.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 164995097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).