6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C31H28FN3O3 — CID 22633168

About 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 22633168) has the molecular formula C31H28FN3O3 and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

• Compound Name: 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• PubChem CID: 22633168
• Molecular Formula: C31H28FN3O3
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.21
• IUPAC Name: 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1cc(F)ccc1OC)N2
• InChI: InChI=1S/C31H28FN3O3/c1-37-27-10-8-18(32)13-21(27)20-14-26(36)28(38-2)15-22(20)30-24-11-16-5-3-4-6-19(16)29(24)23-12-17(31(33)34)7-9-25(23)35-30/h3-10,12-15,24,29-30,35-36H,11H2,1-2H3,(H3,33,34)
• InChIKey: ATLMKBFFCNJAHM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 100.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The IUPAC name of 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 22633168) is 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

What is the SMILES notation for 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The canonical SMILES for 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1cc(F)ccc1OC)N2.

What is the InChIKey of 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The InChIKey is ATLMKBFFCNJAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3/c1-37-27-10-8-18(32)13-21(27)20-14-26(36)28(38-2)15-22(20)30-24-11-16-5-3-4-6-19(16)29(24)23-12-17(31(33)34)7-9-25(23)35-30/h3-10,12-15,24,29-30,35-36H,11H2,1-2H3,(H3,33,34).

What are the key properties of 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 509.58 g/mol, XLogP of 5.97, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 22633168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).