4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C34H37F3N4O4 — CID 169153711

About 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 169153711) has the molecular formula C34H37F3N4O4 and a molecular weight of 622.69 g/mol. Its IUPAC name is 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 169153711
• Molecular Formula: C34H37F3N4O4
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CCc1cccc2cc(O)cc(-c3c(F)cc4c(N5CCOCC(C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H37F3N4O4/c1-3-20-6-4-7-21-12-23(42)13-24(27(20)21)28-26(36)14-25-30(29(28)37)38-32(39-31(25)40-10-11-44-18-33(2,43)17-40)45-19-34-8-5-9-41(34)16-22(35)15-34/h4,6-7,12-14,22,42-43H,3,5,8-11,15-19H2,1-2H3/t22-,33?,34+/m1/s1
• InChIKey: MLRLWXDXVARJAA-GVBKHFFQSA-N
• XLogP: 5.54
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 169153711) is 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CCc1cccc2cc(O)cc(-c3c(F)cc4c(N5CCOCC(C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is MLRLWXDXVARJAA-GVBKHFFQSA-N. The full InChI is InChI=1S/C34H37F3N4O4/c1-3-20-6-4-7-21-12-23(42)13-24(27(20)21)28-26(36)14-25-30(29(28)37)38-32(39-31(25)40-10-11-44-18-33(2,43)17-40)45-19-34-8-5-9-41(34)16-22(35)15-34/h4,6-7,12-14,22,42-43H,3,5,8-11,15-19H2,1-2H3/t22-,33?,34+/m1/s1.

What are the key properties of 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 622.69 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 169153711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).