(6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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

C42H49F2N5O7 — CID 178162200

About (6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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 178162200) has the molecular formula C42H49F2N5O7 and a molecular weight of 773.88 g/mol. Its IUPAC name is (6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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: 178162200
• Molecular Formula: C42H49F2N5O7
• Molecular Weight: 773.88 g/mol
• Exact Mass: 773.36
• IUPAC Name: (6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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(CC35CC(C)(C3)OC53COC3)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C42H49F2N5O7/c1-38(51)19-49(13-14-53-21-38)35-31-34(32(44)33(45-36(31)52-3)27-16-26(50)15-25-7-4-8-28(43)30(25)27)46-37(47-35)55-22-40-10-5-9-29(40)48(12-6-11-40)20-41-17-39(2,18-41)56-42(41)23-54-24-42/h4,7-8,15-16,29,50-51H,5-6,9-14,17-24H2,1-3H3/t29-,38+,39?,40-,41?/m1/s1
• InChIKey: IUVKWIWCGXFHDW-YSHNLYDLSA-N
• XLogP: 5.78
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.88
LogP ≤ 5	5.78
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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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 178162200) is (6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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(CC35CC(C)(C3)OC53COC3)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12.

What is the InChIKey of (6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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 IUVKWIWCGXFHDW-YSHNLYDLSA-N. The full InChI is InChI=1S/C42H49F2N5O7/c1-38(51)19-49(13-14-53-21-38)35-31-34(32(44)33(45-36(31)52-3)27-16-26(50)15-25-7-4-8-28(43)30(25)27)46-37(47-35)55-22-40-10-5-9-29(40)48(12-6-11-40)20-41-17-39(2,18-41)56-42(41)23-54-24-42/h4,7-8,15-16,29,50-51H,5-6,9-14,17-24H2,1-3H3/t29-,38+,39?,40-,41?/m1/s1.

What are the key properties of (6S)-4-[2-[[(4aS,7aR)-1-[(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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 773.88 g/mol, XLogP of 5.78, 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-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methyl]-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 178162200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).