4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

C31H31FN6O — CID 158122791

About 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (PubChem CID 158122791) has the molecular formula C31H31FN6O and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
• PubChem CID: 158122791
• Molecular Formula: C31H31FN6O
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
• SMILES: Cc1cc2c(nc(N3CC(N(C)C)C3)c3ncn([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cc(O)cc2ccccc12
• InChI: InChI=1S/C31H31FN6O/c1-16-8-23-27(26(32)25(16)22-11-20(39)9-17-6-4-5-7-21(17)22)35-31(37-13-19(14-37)36(2)3)28-30(23)38(15-34-28)29-18-10-24(29)33-12-18/h4-9,11,15,18-19,24,29,33,39H,10,12-14H2,1-3H3/t18-,24-,29+/m1/s1
• InChIKey: FRUNDLQKCXRRCV-ITSQUCNPSA-N
• XLogP: 4.84
• TPSA: 69.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (CID 158122791) is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is Cc1cc2c(nc(N3CC(N(C)C)C3)c3ncn([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cc(O)cc2ccccc12.

What is the InChIKey of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?

The InChIKey is FRUNDLQKCXRRCV-ITSQUCNPSA-N. The full InChI is InChI=1S/C31H31FN6O/c1-16-8-23-27(26(32)25(16)22-11-20(39)9-17-6-4-5-7-21(17)22)35-31(37-13-19(14-37)36(2)3)28-30(23)38(15-34-28)29-18-10-24(29)33-12-18/h4-9,11,15,18-19,24,29,33,39H,10,12-14H2,1-3H3/t18-,24-,29+/m1/s1.

What are the key properties of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol has a molecular weight of 522.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-methylimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 158122791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).