5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C35H33F2N5O3 — CID 170956643

About 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 170956643) has the molecular formula C35H33F2N5O3 and a molecular weight of 609.68 g/mol. Its IUPAC name is 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

• Compound Name: 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• PubChem CID: 170956643
• Molecular Formula: C35H33F2N5O3
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.26
• IUPAC Name: 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CC5C(=O)N6)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H33F2N5O3/c1-3-22-26(36)10-7-19-14-21(43)16-25(29(19)22)23-8-9-24-31(30(23)37)39-34(40-32(24)42-17-20-15-27(42)33(44)38-20)45-18-35-11-4-6-28(35)41(2)13-5-12-35/h1,7-10,14,16,20,27-28,43H,4-6,11-13,15,17-18H2,2H3,(H,38,44)
• InChIKey: PGKKLBMIWWDGOA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?

The IUPAC name of 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 170956643) is 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

What is the SMILES notation for 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?

The canonical SMILES for 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CC5C(=O)N6)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.

What is the InChIKey of 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?

The InChIKey is PGKKLBMIWWDGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O3/c1-3-22-26(36)10-7-19-14-21(43)16-25(29(19)22)23-8-9-24-31(30(23)37)39-34(40-32(24)42-17-20-15-27(42)33(44)38-20)45-18-35-11-4-6-28(35)41(2)13-5-12-35/h1,7-10,14,16,20,27-28,43H,4-6,11-13,15,17-18H2,2H3,(H,38,44).

What are the key properties of 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one?

5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 609.68 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 170956643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).