4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

C32H35F2N5O5 — CID 176662494

IUPAC4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
SMILESCOc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCNC3CCC4)nc(N3CCOCC(O)C3)c12
InChIInChI=1S/C32H35F2N5O5/c1-42-30-25-28(26(34)27(36-30)21-14-19(40)13-18-5-2-6-22(33)24(18)21)37-31(38-29(25)39-11-12-43-16-20(41)15-39)44-17-32-8-3-7-23(32)35-10-4-9-32/h2,5-6,13-14,20,23,35,40-41H,3-4,7-12,15-17H2,1H3
InChIKeyOUNYPTDRMAEDET-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.34
Rot. Bonds6

About 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol

4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 176662494) has the molecular formula C32H35F2N5O5 and a molecular weight of 607.66 g/mol. Its IUPAC name is 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
PubChem CID176662494
Molecular FormulaC32H35F2N5O5
Molecular Weight607.66 g/mol
Exact Mass607.26
IUPAC Name4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
SMILESCOc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCNC3CCC4)nc(N3CCOCC(O)C3)c12
InChIInChI=1S/C32H35F2N5O5/c1-42-30-25-28(26(34)27(36-30)21-14-19(40)13-18-5-2-6-22(33)24(18)21)37-31(38-29(25)39-11-12-43-16-20(41)15-39)44-17-32-8-3-7-23(32)35-10-4-9-32/h2,5-6,13-14,20,23,35,40-41H,3-4,7-12,15-17H2,1H3
InChIKeyOUNYPTDRMAEDET-UHFFFAOYSA-N
XLogP4.34
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

4-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 176662815
4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 176662525
4-[2-[[1-(cyclobutylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;methanol
CID 176662775
(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(4-hydroxy-4-methylcyclohexyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 178162182
(6S)-4-[2-[[(4aS)-1-(1-oxaspiro[3.5]nonan-7-yl)-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 176662773
3-[4a-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile
CID 176662666
4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(6-oxaspiro[3.4]octan-3-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 178162311
4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[3-(2-hydroxypropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 176662468
(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662598
(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
(6S)-4-[2-[[(4aS,7aR)-1-(1,2-oxazol-4-ylmethyl)-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 178162250
4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-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 178162194

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol (CID 176662494) is 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCNC3CCC4)nc(N3CCOCC(O)C3)c12.
What is the InChIKey of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
The InChIKey is OUNYPTDRMAEDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O5/c1-42-30-25-28(26(34)27(36-30)21-14-19(40)13-18-5-2-6-22(33)24(18)21)37-31(38-29(25)39-11-12-43-16-20(41)15-39)44-17-32-8-3-7-23(32)35-10-4-9-32/h2,5-6,13-14,20,23,35,40-41H,3-4,7-12,15-17H2,1H3.
What are the key properties of 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol?
4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 607.66 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).