(6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C38H48FN7O6S — CID 176754139

About (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176754139) has the molecular formula C38H48FN7O6S and a molecular weight of 749.91 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176754139
• Molecular Formula: C38H48FN7O6S
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.34
• IUPAC Name: (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(-c2c(C)ccc3[nH]ncc23)c(F)c2nc(OC[C@]34CCC[C@H]3N(C3C[C@@H]5CS(=O)(=O)C[C@@H]5C3)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C38H48FN7O6S/c1-22-7-8-27-26(16-40-44-27)29(22)32-31(39)33-30(35(41-32)50-3)34(45-12-13-51-20-37(2,47)19-45)43-36(42-33)52-21-38-9-4-6-28(38)46(11-5-10-38)25-14-23-17-53(48,49)18-24(23)15-25/h7-8,16,23-25,28,47H,4-6,9-15,17-21H2,1-3H3,(H,40,44)/t23-,24+,25?,28-,37+,38-/m1/s1
• InChIKey: QYDJUOYQGYYURN-LDABPETFSA-N
• XLogP: 4.45
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176754139) is (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[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-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is COc1nc(-c2c(C)ccc3[nH]ncc23)c(F)c2nc(OC[C@]34CCC[C@H]3N(C3C[C@@H]5CS(=O)(=O)C[C@@H]5C3)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12.

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

The InChIKey is QYDJUOYQGYYURN-LDABPETFSA-N. The full InChI is InChI=1S/C38H48FN7O6S/c1-22-7-8-27-26(16-40-44-27)29(22)32-31(39)33-30(35(41-32)50-3)34(45-12-13-51-20-37(2,47)19-45)43-36(42-33)52-21-38-9-4-6-28(38)46(11-5-10-38)25-14-23-17-53(48,49)18-24(23)15-25/h7-8,16,23-25,28,47H,4-6,9-15,17-21H2,1-3H3,(H,40,44)/t23-,24+,25?,28-,37+,38-/m1/s1.

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

(6S)-4-[2-[[(4aS,7aR)-1-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 749.91 g/mol, XLogP of 4.45, 7 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-[(3aR,6aS)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176754139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).