7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline

C33H34F5N5O — CID 175638503

About 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline

7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline (PubChem CID 175638503) has the molecular formula C33H34F5N5O and a molecular weight of 611.66 g/mol. Its IUPAC name is 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline.

Molecular Properties

• Compound Name: 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
• PubChem CID: 175638503
• Molecular Formula: C33H34F5N5O
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.27
• IUPAC Name: 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
• SMILES: CC[C@@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(F)c45)c(F)cc23)C[C@@H](C)N1
• InChI: InChI=1S/C33H34F5N5O/c1-3-21-16-42(14-18(2)39-21)31-23-12-25(36)27(22-7-4-6-19-8-9-24(35)28(37)26(19)22)29(38)30(23)40-32(41-31)44-17-33-10-5-11-43(33)15-20(34)13-33/h4,6-9,12,18,20-21,39H,3,5,10-11,13-17H2,1-2H3/t18-,20-,21-,33+/m1/s1
• InChIKey: AAXOCWRKLWFECR-JPRSJLJBSA-N
• XLogP: 6.54
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

The IUPAC name of 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline (CID 175638503) is 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline.

What is the SMILES notation for 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

The canonical SMILES for 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline is CC[C@@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(F)c45)c(F)cc23)C[C@@H](C)N1.

What is the InChIKey of 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

The InChIKey is AAXOCWRKLWFECR-JPRSJLJBSA-N. The full InChI is InChI=1S/C33H34F5N5O/c1-3-21-16-42(14-18(2)39-21)31-23-12-25(36)27(22-7-4-6-19-8-9-24(35)28(37)26(19)22)29(38)30(23)40-32(41-31)44-17-33-10-5-11-43(33)15-20(34)13-33/h4,6-9,12,18,20-21,39H,3,5,10-11,13-17H2,1-2H3/t18-,20-,21-,33+/m1/s1.

What are the key properties of 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline has a molecular weight of 611.66 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline is sourced from PubChem (CID 175638503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).