10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one

C31H34FN5O3 — CID 170105176

About 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one

10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one (PubChem CID 170105176) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one.

Molecular Properties

• Compound Name: 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one
• PubChem CID: 170105176
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one
• SMILES: CC(/C=C/c1ccc(-c2c(F)cc3ncc4c5c3c2OCC2(COC2)n5c(=O)n4C)cn1)CCN1CCCCC1
• InChI: InChI=1S/C31H34FN5O3/c1-20(10-13-36-11-4-3-5-12-36)6-8-22-9-7-21(15-33-22)26-23(32)14-24-27-28-25(16-34-24)35(2)30(38)37(28)31(17-39-18-31)19-40-29(26)27/h6-9,14-16,20H,3-5,10-13,17-19H2,1-2H3/b8-6+
• InChIKey: MKSIHZFEQHIAPK-SOFGYWHQSA-N
• XLogP: 4.73
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one?

The IUPAC name of 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one (CID 170105176) is 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one.

What is the SMILES notation for 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one?

The canonical SMILES for 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one is CC(/C=C/c1ccc(-c2c(F)cc3ncc4c5c3c2OCC2(COC2)n5c(=O)n4C)cn1)CCN1CCCCC1.

What is the InChIKey of 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one?

The InChIKey is MKSIHZFEQHIAPK-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-20(10-13-36-11-4-3-5-12-36)6-8-22-9-7-21(15-33-22)26-23(32)14-24-27-28-25(16-34-24)35(2)30(38)37(28)31(17-39-18-31)19-40-29(26)27/h6-9,14-16,20H,3-5,10-13,17-19H2,1-2H3/b8-6+.

What are the key properties of 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one?

10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one has a molecular weight of 543.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-2-methyl-9-[6-[(E)-3-methyl-5-piperidin-1-ylpent-1-enyl]-3-pyridinyl]spiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,3'-oxetane]-3-one is sourced from PubChem (CID 170105176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).