4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one

C30H31FN3O4+ — CID 123208827

About 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one

4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one (PubChem CID 123208827) has the molecular formula C30H31FN3O4+ and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one.

Molecular Properties

• Compound Name: 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one
• PubChem CID: 123208827
• Molecular Formula: C30H31FN3O4+
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one
• SMILES: CC(C)c1ccc(COc2ccc(C3=C(c4ccncc4)[N+]4=C3C(=O)N(CC(O)CO)CC4)c(F)c2)cc1
• InChI: InChI=1S/C30H31FN3O4/c1-19(2)21-5-3-20(4-6-21)18-38-24-7-8-25(26(31)15-24)27-28(22-9-11-32-12-10-22)34-14-13-33(16-23(36)17-35)30(37)29(27)34/h3-12,15,19,23,35-36H,13-14,16-18H2,1-2H3/q+1
• InChIKey: VRJCJQHDJMFIEW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 85.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one?

The IUPAC name of 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one (CID 123208827) is 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one.

What is the SMILES notation for 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one?

The canonical SMILES for 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one is CC(C)c1ccc(COc2ccc(C3=C(c4ccncc4)[N+]4=C3C(=O)N(CC(O)CO)CC4)c(F)c2)cc1.

What is the InChIKey of 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one?

The InChIKey is VRJCJQHDJMFIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN3O4/c1-19(2)21-5-3-20(4-6-21)18-38-24-7-8-25(26(31)15-24)27-28(22-9-11-32-12-10-22)34-14-13-33(16-23(36)17-35)30(37)29(27)34/h3-12,15,19,23,35-36H,13-14,16-18H2,1-2H3/q+1.

What are the key properties of 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one?

4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one has a molecular weight of 516.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroxypropyl)-7-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-pyridin-4-yl-4-aza-1-azoniabicyclo[4.2.0]octa-1(6),7-dien-5-one is sourced from PubChem (CID 123208827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).