(2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol

C42H51F2N5O6 — CID 178162586

About (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol

(2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162586) has the molecular formula C42H51F2N5O6 and a molecular weight of 759.90 g/mol. Its IUPAC name is (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162586
• Molecular Formula: C42H51F2N5O6
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.38
• IUPAC Name: (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](CO)OC[C@@](C)(O)C5)nc(OCC56CCCC5N(C5CC7(CCOC7)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H51F2N5O6/c1-3-29-32(43)8-7-25-14-27(51)15-30(34(25)29)36-35(44)37-31(18-45-36)38(48-19-28(20-50)54-22-40(2,52)21-48)47-39(46-37)55-24-42-9-4-6-33(42)49(12-5-10-42)26-16-41(17-26)11-13-53-23-41/h7-8,14-15,18,26,28,33,50-52H,3-6,9-13,16-17,19-24H2,1-2H3/t26?,28-,33?,40+,41?,42?/m1/s1
• InChIKey: NTZSDAIGNJZWBI-BPSOSYEKSA-N
• XLogP: 5.92
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol (CID 178162586) is (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](CO)OC[C@@](C)(O)C5)nc(OCC56CCCC5N(C5CC7(CCOC7)C5)CCC6)nc4c3F)c12.

What is the InChIKey of (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is NTZSDAIGNJZWBI-BPSOSYEKSA-N. The full InChI is InChI=1S/C42H51F2N5O6/c1-3-29-32(43)8-7-25-14-27(51)15-30(34(25)29)36-35(44)37-31(18-45-36)38(48-19-28(20-50)54-22-40(2,52)21-48)47-39(46-37)55-24-42-9-4-6-33(42)49(12-5-10-42)26-16-41(17-26)11-13-53-23-41/h7-8,14-15,18,26,28,33,50-52H,3-6,9-13,16-17,19-24H2,1-2H3/t26?,28-,33?,40+,41?,42?/m1/s1.

What are the key properties of (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

(2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 759.90 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(6-oxaspiro[3.4]octan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).