(6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C40H45F2N5O6 — CID 176661978

About (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176661978) has the molecular formula C40H45F2N5O6 and a molecular weight of 729.83 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176661978
• Molecular Formula: C40H45F2N5O6
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.33
• IUPAC Name: (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(OC[C@]35CCCC3N(C3CC[C@H]6CO[C@@H]3O6)CCC5)N=C4N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C40H45F2N5O6/c1-3-26-29(41)9-7-23-16-24(48)17-27(32(23)26)34-33(42)35-28(18-43-34)36(46-14-15-50-21-39(2,49)20-46)45-38(44-35)52-22-40-11-4-6-31(40)47(13-5-12-40)30-10-8-25-19-51-37(30)53-25/h1,7,9,16-18,25,30-31,37-38,44,48-49H,4-6,8,10-15,19-22H2,2H3/t25-,30?,31?,37+,38?,39-,40+/m0/s1
• InChIKey: XKHNCPADOPTYAL-OVFHAJFUSA-N
• XLogP: 4.96
• TPSA: 121.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	4.96
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-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176661978) is (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(c3F)NC(OC[C@]35CCCC3N(C3CC[C@H]6CO[C@@H]3O6)CCC5)N=C4N3CCOC[C@@](C)(O)C3)c12.

What is the InChIKey of (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is XKHNCPADOPTYAL-OVFHAJFUSA-N. The full InChI is InChI=1S/C40H45F2N5O6/c1-3-26-29(41)9-7-23-16-24(48)17-27(32(23)26)34-33(42)35-28(18-43-34)36(46-14-15-50-21-39(2,49)20-46)45-38(44-35)52-22-40-11-4-6-31(40)47(13-5-12-40)30-10-8-25-19-51-37(30)53-25/h1,7,9,16-18,25,30-31,37-38,44,48-49H,4-6,8,10-15,19-22H2,2H3/t25-,30?,31?,37+,38?,39-,40+/m0/s1.

What are the key properties of (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

(6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 729.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-[[(4aS)-1-[(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-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-1,2-dihydropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176661978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).