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

C34H40FN5O5 — CID 176662815

IUPAC4-[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
SMILESCOc1nc(-c2cc(O)cc3cccc(C)c23)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCOCC(O)C3)c12
InChIInChI=1S/C34H40FN5O5/c1-20-7-4-8-21-15-22(41)16-24(26(20)21)29-28(35)30-27(32(36-29)43-3)31(40-13-14-44-18-23(42)17-40)38-33(37-30)45-19-34-10-5-9-25(34)39(2)12-6-11-34/h4,7-8,15-16,23,25,41-42H,5-6,9-14,17-19H2,1-3H3
InChIKeyOFHIAQKFBSURSB-UHFFFAOYSA-N
MW617.72 g/mol
LogP4.85
Rot. Bonds6

About 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

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 (PubChem CID 176662815) has the molecular formula C34H40FN5O5 and a molecular weight of 617.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID176662815
Molecular FormulaC34H40FN5O5
Molecular Weight617.72 g/mol
Exact Mass617.30
IUPAC Name4-[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
SMILESCOc1nc(-c2cc(O)cc3cccc(C)c23)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCOCC(O)C3)c12
InChIInChI=1S/C34H40FN5O5/c1-20-7-4-8-21-15-22(41)16-24(26(20)21)29-28(35)30-27(32(36-29)43-3)31(40-13-14-44-18-23(42)17-40)38-33(37-30)45-19-34-10-5-9-25(34)39(2)12-6-11-34/h4,7-8,15-16,23,25,41-42H,5-6,9-14,17-19H2,1-3H3
InChIKeyOFHIAQKFBSURSB-UHFFFAOYSA-N
XLogP4.85
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176663017
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
4-[4-(6,6-difluoro-1,4-oxazepan-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171731518
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171731522
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-[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)-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
2,2-dimethyl-1,3-dioxolane;5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176663012
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cc(O)cc3cccc(C)c23)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCOCC(O)C3)c12.
What is the InChIKey of 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?
The InChIKey is OFHIAQKFBSURSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O5/c1-20-7-4-8-21-15-22(41)16-24(26(20)21)29-28(35)30-27(32(36-29)43-3)31(40-13-14-44-18-23(42)17-40)38-33(37-30)45-19-34-10-5-9-25(34)39(2)12-6-11-34/h4,7-8,15-16,23,25,41-42H,5-6,9-14,17-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 617.72 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176662815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).