4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C45H55F2N5O6 — CID 176754042

About 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176754042) has the molecular formula C45H55F2N5O6 and a molecular weight of 799.96 g/mol. Its IUPAC name is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176754042
• Molecular Formula: C45H55F2N5O6
• Molecular Weight: 799.96 g/mol
• Exact Mass: 799.41
• IUPAC Name: 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC5CC(C)(C)OC(C)(C)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C45H55F2N5O6/c1-8-30-32(46)13-12-28-19-29(53)20-31(34(28)30)37-36(47)38-35(40(48-37)55-7)39(52-17-18-56-25-44(6,54)24-52)50-41(49-38)57-26-45-14-9-11-33(45)51(16-10-15-45)23-27-21-42(2,3)58-43(4,5)22-27/h1,12-13,19-20,27,33,53-54H,9-11,14-18,21-26H2,2-7H3
• InChIKey: NKJCAERZBLFPKO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 122.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176754042) is 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(CC5CC(C)(C)OC(C)(C)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is NKJCAERZBLFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F2N5O6/c1-8-30-32(46)13-12-28-19-29(53)20-31(34(28)30)37-36(47)38-35(40(48-37)55-7)39(52-17-18-56-25-44(6,54)24-52)50-41(49-38)57-26-45-14-9-11-33(45)51(16-10-15-45)23-27-21-42(2,3)58-43(4,5)22-27/h1,12-13,19-20,27,33,53-54H,9-11,14-18,21-26H2,2-7H3.

What are the key properties of 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 799.96 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176754042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).