4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline

C35H39F2N5O — CID 165123789

About 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline

4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline (PubChem CID 165123789) has the molecular formula C35H39F2N5O and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline.

Molecular Properties

• Compound Name: 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
• PubChem CID: 165123789
• Molecular Formula: C35H39F2N5O
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.31
• IUPAC Name: 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
• SMILES: CCc1cccc2cccc(-c3ccc4c(N5CC[C@H]6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H39F2N5O/c1-2-22-6-3-7-23-8-4-9-27(30(22)23)28-12-13-29-32(31(28)37)39-34(43-21-35-15-5-16-42(35)19-24(36)18-35)40-33(29)41-17-14-25-10-11-26(20-41)38-25/h3-4,6-9,12-13,24-26,38H,2,5,10-11,14-21H2,1H3/t24?,25-,26?,35+/m1/s1
• InChIKey: OZSCECWMBWPLQA-AMHGECGQSA-N
• XLogP: 6.44
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

The IUPAC name of 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline (CID 165123789) is 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline.

What is the SMILES notation for 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

The canonical SMILES for 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline is CCc1cccc2cccc(-c3ccc4c(N5CC[C@H]6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

The InChIKey is OZSCECWMBWPLQA-AMHGECGQSA-N. The full InChI is InChI=1S/C35H39F2N5O/c1-2-22-6-3-7-23-8-4-9-27(30(22)23)28-12-13-29-32(31(28)37)39-34(43-21-35-15-5-16-42(35)19-24(36)18-35)40-33(29)41-17-14-25-10-11-26(20-41)38-25/h3-4,6-9,12-13,24-26,38H,2,5,10-11,14-21H2,1H3/t24?,25-,26?,35+/m1/s1.

What are the key properties of 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?

4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline has a molecular weight of 583.73 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline is sourced from PubChem (CID 165123789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).