4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile

C34H33F2N5O2 — CID 166102730

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile (PubChem CID 166102730) has the molecular formula C34H33F2N5O2 and a molecular weight of 581.67 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile
• PubChem CID: 166102730
• Molecular Formula: C34H33F2N5O2
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile
• SMILES: N#Cc1c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc4ccccc34)ccc2c1N1CC2CCC(C1)N2
• InChI: InChI=1S/C34H33F2N5O2/c35-21-14-34(10-3-11-41(34)16-21)19-43-33-29(15-37)32(40-17-22-6-7-23(18-40)38-22)27-9-8-26(30(36)31(27)39-33)28-13-24(42)12-20-4-1-2-5-25(20)28/h1-2,4-5,8-9,12-13,21-23,38,42H,3,6-7,10-11,14,16-19H2/t21-,22?,23?,34+/m1/s1
• InChIKey: DFBMWYKOAGEAAQ-QNPSEEQMSA-N
• XLogP: 5.67
• TPSA: 84.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile (CID 166102730) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile is N#Cc1c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc4ccccc34)ccc2c1N1CC2CCC(C1)N2.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

The InChIKey is DFBMWYKOAGEAAQ-QNPSEEQMSA-N. The full InChI is InChI=1S/C34H33F2N5O2/c35-21-14-34(10-3-11-41(34)16-21)19-43-33-29(15-37)32(40-17-22-6-7-23(18-40)38-22)27-9-8-26(30(36)31(27)39-33)28-13-24(42)12-20-4-1-2-5-25(20)28/h1-2,4-5,8-9,12-13,21-23,38,42H,3,6-7,10-11,14,16-19H2/t21-,22?,23?,34+/m1/s1.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile has a molecular weight of 581.67 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 166102730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).