4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C42H47F2N5O5 — CID 176662742

About 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176662742) has the molecular formula C42H47F2N5O5 and a molecular weight of 739.86 g/mol. Its IUPAC name is 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176662742
• Molecular Formula: C42H47F2N5O5
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.35
• IUPAC Name: 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OC[C@]56CCC[C@H]5N(C5CCCC7(COC7)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H47F2N5O5/c1-3-29-31(43)11-10-26-20-28(50)21-30(33(26)29)36-35(44)37-34(39(45-36)51-2)38(48-15-7-18-52-19-17-48)47-40(46-37)54-25-42-13-5-9-32(42)49(16-6-14-42)27-8-4-12-41(22-27)23-53-24-41/h1,10-11,20-21,27,32,50H,4-9,12-19,22-25H2,2H3/t27?,32-,42-/m1/s1
• InChIKey: AHTSOYRYDFORTA-RJLMTHJDSA-N
• XLogP: 7.02
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176662742) is 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCOCC5)nc(OC[C@]56CCC[C@H]5N(C5CCCC7(COC7)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is AHTSOYRYDFORTA-RJLMTHJDSA-N. The full InChI is InChI=1S/C42H47F2N5O5/c1-3-29-31(43)11-10-26-20-28(50)21-30(33(26)29)36-35(44)37-34(39(45-36)51-2)38(48-15-7-18-52-19-17-48)47-40(46-37)54-25-42-13-5-9-32(42)49(16-6-14-42)27-8-4-12-41(22-27)23-53-24-41/h1,10-11,20-21,27,32,50H,4-9,12-19,22-25H2,2H3/t27?,32-,42-/m1/s1.

What are the key properties of 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 739.86 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(4aS,7aR)-1-(2-oxaspiro[3.5]nonan-6-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176662742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).