(6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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

C42H49F2N5O6 — CID 176662088

About (6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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 176662088) has the molecular formula C42H49F2N5O6 and a molecular weight of 757.88 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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: 176662088
• Molecular Formula: C42H49F2N5O6
• Molecular Weight: 757.88 g/mol
• Exact Mass: 757.37
• IUPAC Name: (6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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@]35CCC[C@H]3N(C3CCOC6(CCOC6)C3)CCC5)N=C4N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C42H49F2N5O6/c1-3-29-32(43)8-7-26-18-28(50)19-30(34(26)29)36-35(44)37-31(21-45-36)38(48-14-17-53-23-40(2,51)22-48)47-39(46-37)54-24-41-10-4-6-33(41)49(13-5-11-41)27-9-15-55-42(20-27)12-16-52-25-42/h1,7-8,18-19,21,27,33,39,46,50-51H,4-6,9-17,20,22-25H2,2H3/t27?,33-,39?,40+,41-,42?/m1/s1
• InChIKey: IZWREEBDRKNSAC-BIVHICQRSA-N
• XLogP: 5.40
• TPSA: 121.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	5.40
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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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 176662088) is (6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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@]35CCC[C@H]3N(C3CCOC6(CCOC6)C3)CCC5)N=C4N3CCOC[C@@](C)(O)C3)c12.

What is the InChIKey of (6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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 IZWREEBDRKNSAC-BIVHICQRSA-N. The full InChI is InChI=1S/C42H49F2N5O6/c1-3-29-32(43)8-7-26-18-28(50)19-30(34(26)29)36-35(44)37-31(21-45-36)38(48-14-17-53-23-40(2,51)22-48)47-39(46-37)54-24-41-10-4-6-33(41)49(13-5-11-41)27-9-15-55-42(20-27)12-16-52-25-42/h1,7-8,18-19,21,27,33,39,46,50-51H,4-6,9-17,20,22-25H2,2H3/t27?,33-,39?,40+,41-,42?/m1/s1.

What are the key properties of (6S)-4-[2-[[(4aS,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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 757.88 g/mol, XLogP of 5.40, 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,7aR)-1-(2,6-dioxaspiro[4.5]decan-9-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 176662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).