(6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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

C41H47F2N5O6 — CID 176663272

About (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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 176663272) has the molecular formula C41H47F2N5O6 and a molecular weight of 743.85 g/mol. Its IUPAC name is (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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: 176663272
• Molecular Formula: C41H47F2N5O6
• Molecular Weight: 743.85 g/mol
• Exact Mass: 743.35
• IUPAC Name: (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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(OCC56CCC[C@H]5N(C5CC(C)(CO)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C41H47F2N5O6/c1-5-27-29(42)10-9-24-16-26(50)17-28(31(24)27)34-33(43)35-32(37(44-34)52-4)36(47-14-15-53-22-40(3,51)20-47)46-38(45-35)54-23-41-11-6-8-30(41)48(13-7-12-41)25-18-39(2,19-25)21-49/h1,9-10,16-17,25,30,49-51H,6-8,11-15,18-23H2,2-4H3/t25?,30-,39?,40+,41?/m1/s1
• InChIKey: RQQHACKHLNOAAX-WPZLTEFQSA-N
• XLogP: 5.58
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.85
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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 176663272) is (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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(OCC56CCC[C@H]5N(C5CC(C)(CO)C5)CCC6)nc4c3F)c12.

What is the InChIKey of (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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 RQQHACKHLNOAAX-WPZLTEFQSA-N. The full InChI is InChI=1S/C41H47F2N5O6/c1-5-27-29(42)10-9-24-16-26(50)17-28(31(24)27)34-33(43)35-32(37(44-34)52-4)36(47-14-15-53-22-40(3,51)20-47)46-38(45-35)54-23-41-11-6-8-30(41)48(13-7-12-41)25-18-39(2,19-25)21-49/h1,9-10,16-17,25,30,49-51H,6-8,11-15,18-23H2,2-4H3/t25?,30-,39?,40+,41?/m1/s1.

What are the key properties of (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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 743.85 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-[[(7aR)-1-[3-(hydroxymethyl)-3-methylcyclobutyl]-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 176663272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).