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

C39H43F2N5O7S — CID 176662954

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

(6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176662954) has the molecular formula C39H43F2N5O7S and a molecular weight of 763.86 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176662954
• Molecular Formula: C39H43F2N5O7S
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.29
• IUPAC Name: (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCC[C@H]5N(CC5CS(=O)(=O)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H43F2N5O7S/c1-4-26-28(40)9-8-24-15-25(47)16-27(30(24)26)33-32(41)34-31(36(42-33)51-3)35(46-13-14-52-21-38(2,48)20-46)44-37(43-34)53-22-39-10-5-7-29(39)45(12-6-11-39)17-23-18-54(49,50)19-23/h1,8-9,15-16,23,29,47-48H,5-7,10-14,17-22H2,2-3H3/t29-,38+,39-/m1/s1
• InChIKey: MFULSDNDWUTRPA-VSVILQIWSA-N
• XLogP: 4.46
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176662954) is (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[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-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@]56CCC[C@H]5N(CC5CS(=O)(=O)C5)CCC6)nc4c3F)c12.

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

The InChIKey is MFULSDNDWUTRPA-VSVILQIWSA-N. The full InChI is InChI=1S/C39H43F2N5O7S/c1-4-26-28(40)9-8-24-15-25(47)16-27(30(24)26)33-32(41)34-31(36(42-33)51-3)35(46-13-14-52-21-38(2,48)20-46)44-37(43-34)53-22-39-10-5-7-29(39)45(12-6-11-39)17-23-18-54(49,50)19-23/h1,8-9,15-16,23,29,47-48H,5-7,10-14,17-22H2,2-3H3/t29-,38+,39-/m1/s1.

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

(6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 763.86 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-[[(4aS,7aR)-1-[(1,1-dioxothietan-3-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).