4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane

C39H48F4N6O5 — CID 177199053

About 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane

4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane (PubChem CID 177199053) has the molecular formula C39H48F4N6O5 and a molecular weight of 756.84 g/mol. Its IUPAC name is 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane.

Molecular Properties

• Compound Name: 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane
• PubChem CID: 177199053
• Molecular Formula: C39H48F4N6O5
• Molecular Weight: 756.84 g/mol
• Exact Mass: 756.36
• IUPAC Name: 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc(/C=C\N)c4c(N5CCOCC(C)(O)C5)nc(OCC5(CN6CCC(OC)CC6)CC5F)nc4c3F)c12.CF
• InChI: InChI=1S/C38H45F3N6O5.CH3F/c1-4-25-27(39)6-5-22-15-23(48)16-26(30(22)25)33-32(41)34-31(28(43-33)7-10-42)35(47-13-14-51-20-37(2,49)18-47)45-36(44-34)52-21-38(17-29(38)40)19-46-11-8-24(50-3)9-12-46;1-2/h5-7,10,15-16,24,29,48-49H,4,8-9,11-14,17-21,42H2,1-3H3;1H3/b10-7-
• InChIKey: REMVTJLPNBZGGA-VEZAGKLZSA-N
• XLogP: 5.71
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.84
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane?

The IUPAC name of 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane (CID 177199053) is 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane.

What is the SMILES notation for 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane?

The canonical SMILES for 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane is CCc1c(F)ccc2cc(O)cc(-c3nc(/C=C\N)c4c(N5CCOCC(C)(O)C5)nc(OCC5(CN6CCC(OC)CC6)CC5F)nc4c3F)c12.CF.

What is the InChIKey of 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane?

The InChIKey is REMVTJLPNBZGGA-VEZAGKLZSA-N. The full InChI is InChI=1S/C38H45F3N6O5.CH3F/c1-4-25-27(39)6-5-22-15-23(48)16-26(30(22)25)33-32(41)34-31(28(43-33)7-10-42)35(47-13-14-51-20-37(2,49)18-47)45-36(44-34)52-21-38(17-29(38)40)19-46-11-8-24(50-3)9-12-46;1-2/h5-7,10,15-16,24,29,48-49H,4,8-9,11-14,17-21,42H2,1-3H3;1H3/b10-7-;.

What are the key properties of 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane?

4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane has a molecular weight of 756.84 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-2-aminoethenyl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[2-fluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;fluoromethane is sourced from PubChem (CID 177199053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).