6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C30H25F2N3O2 — CID 22633180

About 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 22633180) has the molecular formula C30H25F2N3O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

• Compound Name: 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• PubChem CID: 22633180
• Molecular Formula: C30H25F2N3O2
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.19
• IUPAC Name: 6-[2-(3,5-difluorophenyl)-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)cc(F)c1)N2
• InChI: InChI=1S/C30H25F2N3O2/c1-37-27-14-22(21(13-26(27)36)17-8-18(31)12-19(32)9-17)29-24-10-15-4-2-3-5-20(15)28(24)23-11-16(30(33)34)6-7-25(23)35-29/h2-9,11-14,24,28-29,35-36H,10H2,1H3,(H3,33,34)
• InChIKey: OFNAYWUTWMOICV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The IUPAC name of 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 22633180) is 6-[2-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The canonical SMILES for 6-[2-(3,5-difluorophenyl)-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)cc(F)c1)N2.

What is the InChIKey of 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The InChIKey is OFNAYWUTWMOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O2/c1-37-27-14-22(21(13-26(27)36)17-8-18(31)12-19(32)9-17)29-24-10-15-4-2-3-5-20(15)28(24)23-11-16(30(33)34)6-7-25(23)35-29/h2-9,11-14,24,28-29,35-36H,10H2,1H3,(H3,33,34).

What are the key properties of 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 497.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,5-difluorophenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 22633180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).