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

C37H40F2N6O6 — CID 178162250

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

(6S)-4-[2-[[(4aS,7aR)-1-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162250) has the molecular formula C37H40F2N6O6 and a molecular weight of 702.76 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS,7aR)-1-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-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-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162250
• Molecular Formula: C37H40F2N6O6
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.30
• IUPAC Name: (6S)-4-[2-[[(4aS,7aR)-1-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OC[C@]34CCC[C@H]3N(Cc3cnoc3)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C37H40F2N6O6/c1-36(47)19-45(12-13-49-20-36)33-29-32(30(39)31(41-34(29)48-2)25-15-24(46)14-23-6-3-7-26(38)28(23)25)42-35(43-33)50-21-37-9-4-8-27(37)44(11-5-10-37)17-22-16-40-51-18-22/h3,6-7,14-16,18,27,46-47H,4-5,8-13,17,19-21H2,1-2H3/t27-,36+,37-/m1/s1
• InChIKey: BQASOMIZEMBXSN-PVRVKMKPSA-N
• XLogP: 5.63
• TPSA: 139.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	5.63
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-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-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-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 178162250) is (6S)-4-[2-[[(4aS,7aR)-1-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-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-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-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-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OC[C@]34CCC[C@H]3N(Cc3cnoc3)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12.

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

The InChIKey is BQASOMIZEMBXSN-PVRVKMKPSA-N. The full InChI is InChI=1S/C37H40F2N6O6/c1-36(47)19-45(12-13-49-20-36)33-29-32(30(39)31(41-34(29)48-2)25-15-24(46)14-23-6-3-7-26(38)28(23)25)42-35(43-33)50-21-37-9-4-8-27(37)44(11-5-10-37)17-22-16-40-51-18-22/h3,6-7,14-16,18,27,46-47H,4-5,8-13,17,19-21H2,1-2H3/t27-,36+,37-/m1/s1.

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

(6S)-4-[2-[[(4aS,7aR)-1-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 702.76 g/mol, XLogP of 5.63, 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-(1,2-oxazol-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).