4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C33H38F2N4O4 — CID 169126575

About 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 169126575) has the molecular formula C33H38F2N4O4 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 169126575
• Molecular Formula: C33H38F2N4O4
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(C)(O)C5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C33H38F2N4O4/c1-5-22-26(34)9-6-20-14-21(40)15-25(27(20)22)23-7-8-24-29(28(23)35)36-31(43-19-33(10-11-33)17-38(3)4)37-30(24)39-12-13-42-18-32(2,41)16-39/h6-9,14-15,40-41H,5,10-13,16-19H2,1-4H3
• InChIKey: WRZMTFBRJAHUOP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 169126575) is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCOCC(C)(O)C5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.

What is the InChIKey of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is WRZMTFBRJAHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O4/c1-5-22-26(34)9-6-20-14-21(40)15-25(27(20)22)23-7-8-24-29(28(23)35)36-31(43-19-33(10-11-33)17-38(3)4)37-30(24)39-12-13-42-18-32(2,41)16-39/h6-9,14-15,40-41H,5,10-13,16-19H2,1-4H3.

What are the key properties of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 592.69 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 169126575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).