3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile

C39H44F2N6O4 — CID 176662027

About 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile

3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile (PubChem CID 176662027) has the molecular formula C39H44F2N6O4 and a molecular weight of 698.82 g/mol. Its IUPAC name is 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 176662027
• Molecular Formula: C39H44F2N6O4
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.34
• IUPAC Name: 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(C5CC(C#N)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H44F2N6O4/c1-3-27-30(40)8-7-24-16-26(48)17-28(32(24)27)34-33(41)35-29(19-43-34)36(46-12-13-50-21-38(2,49)20-46)45-37(44-35)51-22-39-9-4-6-31(39)47(11-5-10-39)25-14-23(15-25)18-42/h7-8,16-17,19,23,25,31,48-49H,3-6,9-15,20-22H2,1-2H3
• InChIKey: BQYHSWFAJBXMPS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 127.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile (CID 176662027) is 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(C5CC(C#N)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

The InChIKey is BQYHSWFAJBXMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N6O4/c1-3-27-30(40)8-7-24-16-26(48)17-28(32(24)27)34-33(41)35-29(19-43-34)36(46-12-13-50-21-38(2,49)20-46)45-37(44-35)51-22-39-9-4-6-31(39)47(11-5-10-39)25-14-23(15-25)18-42/h7-8,16-17,19,23,25,31,48-49H,3-6,9-15,20-22H2,1-2H3.

What are the key properties of 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile?

3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 698.82 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4a-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 176662027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).