4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol

C33H32F2N6O2 — CID 166052223

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol (PubChem CID 166052223) has the molecular formula C33H32F2N6O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol
• PubChem CID: 166052223
• Molecular Formula: C33H32F2N6O2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.26
• IUPAC Name: 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol
• SMILES: [C-]#[N+]c1c(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c12
• InChI: InChI=1S/C33H32F2N6O2/c1-36-30-27-26(14-37-29(28(27)35)25-12-23(42)11-19-5-2-3-6-24(19)25)31(40-16-21-7-8-22(17-40)38-21)39-32(30)43-18-33-9-4-10-41(33)15-20(34)13-33/h2-3,5-6,11-12,14,20-22,38,42H,4,7-10,13,15-18H2/t20-,21?,22?,33+/m1/s1
• InChIKey: VKHZNGGLXQVVFO-YQDLUDSKSA-N
• XLogP: 5.74
• TPSA: 78.11 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	582.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol (CID 166052223) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol.

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

The canonical SMILES for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol is [C-]#[N+]c1c(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c12.

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

The InChIKey is VKHZNGGLXQVVFO-YQDLUDSKSA-N. The full InChI is InChI=1S/C33H32F2N6O2/c1-36-30-27-26(14-37-29(28(27)35)25-12-23(42)11-19-5-2-3-6-24(19)25)31(40-16-21-7-8-22(17-40)38-21)39-32(30)43-18-33-9-4-10-41(33)15-20(34)13-33/h2-3,5-6,11-12,14,20-22,38,42H,4,7-10,13,15-18H2/t20-,21?,22?,33+/m1/s1.

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

4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol has a molecular weight of 582.66 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-isocyano-2,7-naphthyridin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 166052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).