(6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C41H47F2N5O5 — CID 176662017

About (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176662017) has the molecular formula C41H47F2N5O5 and a molecular weight of 727.85 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176662017
• Molecular Formula: C41H47F2N5O5
• Molecular Weight: 727.85 g/mol
• Exact Mass: 727.35
• IUPAC Name: (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCC[C@H]5N(CCC5CCOCC5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C41H47F2N5O5/c1-3-29-32(42)8-7-27-20-28(49)21-30(34(27)29)36-35(43)37-31(22-44-36)38(48-16-19-52-24-40(2,50)23-48)46-39(45-37)53-25-41-12-4-6-33(41)47(14-5-13-41)15-9-26-10-17-51-18-11-26/h1,7-8,20-22,26,33,49-50H,4-6,9-19,23-25H2,2H3/t33-,40+,41-/m1/s1
• InChIKey: VIDJKWIVUVJLDW-SKBUDXJISA-N
• XLogP: 6.23
• TPSA: 113.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.85
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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 (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176662017) is (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

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

The canonical SMILES for (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCC[C@H]5N(CCC5CCOCC5)CCC6)nc4c3F)c12.

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

The InChIKey is VIDJKWIVUVJLDW-SKBUDXJISA-N. The full InChI is InChI=1S/C41H47F2N5O5/c1-3-29-32(42)8-7-27-20-28(49)21-30(34(27)29)36-35(43)37-31(22-44-36)38(48-16-19-52-24-40(2,50)23-48)46-39(45-37)53-25-41-12-4-6-33(41)47(14-5-13-41)15-9-26-10-17-51-18-11-26/h1,7-8,20-22,26,33,49-50H,4-6,9-19,23-25H2,2H3/t33-,40+,41-/m1/s1.

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

(6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 727.85 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-[[(4aS,7aR)-1-[2-(oxan-4-yl)ethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).