4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C35H38F4N6O4 — CID 177199125

About 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 177199125) has the molecular formula C35H38F4N6O4 and a molecular weight of 682.72 g/mol. Its IUPAC name is 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 177199125
• Molecular Formula: C35H38F4N6O4
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.29
• IUPAC Name: 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc(/C=C\N)c4c(N5CCOCC(C)(O)C5)nc(OCC5(CN6CCC6)CC5(F)F)nc4c3F)c12
• InChI: InChI=1S/C35H38F4N6O4/c1-3-22-24(36)6-5-20-13-21(46)14-23(26(20)22)29-28(37)30-27(25(41-29)7-8-40)31(45-11-12-48-18-33(2,47)16-45)43-32(42-30)49-19-34(15-35(34,38)39)17-44-9-4-10-44/h5-8,13-14,46-47H,3-4,9-12,15-19,40H2,1-2H3/b8-7-
• InChIKey: VAZPAVDMWVYYMP-FPLPWBNLSA-N
• XLogP: 5.02
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 177199125) is 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3nc(/C=C\N)c4c(N5CCOCC(C)(O)C5)nc(OCC5(CN6CCC6)CC5(F)F)nc4c3F)c12.

What is the InChIKey of 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is VAZPAVDMWVYYMP-FPLPWBNLSA-N. The full InChI is InChI=1S/C35H38F4N6O4/c1-3-22-24(36)6-5-20-13-21(46)14-23(26(20)22)29-28(37)30-27(25(41-29)7-8-40)31(45-11-12-48-18-33(2,47)16-45)43-32(42-30)49-19-34(15-35(34,38)39)17-44-9-4-10-44/h5-8,13-14,46-47H,3-4,9-12,15-19,40H2,1-2H3/b8-7-.

What are the key properties of 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 682.72 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-2-aminoethenyl]-2-[[1-(azetidin-1-ylmethyl)-2,2-difluorocyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 177199125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).