2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C33H40F2N6O2 — CID 166818928

About 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 166818928) has the molecular formula C33H40F2N6O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166818928
• Molecular Formula: C33H40F2N6O2
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.32
• IUPAC Name: 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c1CCN(c1ccc(F)c3c1CCCC3)C2
• InChI: InChI=1S/C33H40F2N6O2/c1-21(34)31(42)40-17-11-28-29(40)19-41(28)30-24-10-16-38(27-9-8-25(35)22-6-2-3-7-23(22)27)18-26(24)36-32(37-30)43-20-33-12-4-14-39(33)15-5-13-33/h8-9,28-29H,1-7,10-20H2/t28-,29-/m1/s1
• InChIKey: OHDXGBOJCGIQRQ-FQLXRVMXSA-N
• XLogP: 4.34
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 166818928) is 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c1CCN(c1ccc(F)c3c1CCCC3)C2.

What is the InChIKey of 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is OHDXGBOJCGIQRQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H40F2N6O2/c1-21(34)31(42)40-17-11-28-29(40)19-41(28)30-24-10-16-38(27-9-8-25(35)22-6-2-3-7-23(22)27)18-26(24)36-32(37-30)43-20-33-12-4-14-39(33)15-5-13-33/h8-9,28-29H,1-7,10-20H2/t28-,29-/m1/s1.

What are the key properties of 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 590.72 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(1R,5R)-6-[7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166818928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).