4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol

C36H42F3N5O5 — CID 178162117

About 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol (PubChem CID 178162117) has the molecular formula C36H42F3N5O5 and a molecular weight of 681.76 g/mol. Its IUPAC name is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol
• PubChem CID: 178162117
• Molecular Formula: C36H42F3N5O5
• Molecular Weight: 681.76 g/mol
• Exact Mass: 681.31
• IUPAC Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CC(F)CN5CC5(CC5)C6)nc4c3F)c12.CO
• InChI: InChI=1S/C35H38F3N5O4.CH4O/c1-3-23-26(37)5-4-20-10-22(44)11-24(27(20)23)29-28(38)30-25(13-39-29)31(42-8-9-46-18-33(2,45)16-42)41-32(40-30)47-19-35-12-21(36)14-43(35)17-34(15-35)6-7-34;1-2/h4-5,10-11,13,21,44-45H,3,6-9,12,14-19H2,1-2H3;2H,1H3
• InChIKey: XPNGDKOYFJHUJS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 124.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.76
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol?

The IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol (CID 178162117) is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol.

What is the SMILES notation for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol?

The canonical SMILES for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CC(F)CN5CC5(CC5)C6)nc4c3F)c12.CO.

What is the InChIKey of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol?

The InChIKey is XPNGDKOYFJHUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O4.CH4O/c1-3-23-26(37)5-4-20-10-22(44)11-24(27(20)23)29-28(38)30-25(13-39-29)31(42-8-9-46-18-33(2,45)16-42)41-32(40-30)47-19-35-12-21(36)14-43(35)17-34(15-35)6-7-34;1-2/h4-5,10-11,13,21,44-45H,3,6-9,12,14-19H2,1-2H3;2H,1H3.

What are the key properties of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol?

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol has a molecular weight of 681.76 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol is sourced from PubChem (CID 178162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).