N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide

C26H21F2N3O2 — CID 91633968

About N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide

N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide (PubChem CID 91633968) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide
• PubChem CID: 91633968
• Molecular Formula: C26H21F2N3O2
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.16
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide
• SMILES: COc1ccc2c(c1)CCc1c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)cc3)n[nH]c1-2
• InChI: InChI=1S/C26H21F2N3O2/c1-33-19-8-10-20-18(13-19)7-9-21-24(30-31-25(20)21)16-3-5-17(6-4-16)26(32)29-14-15-2-11-22(27)23(28)12-15/h2-6,8,10-13H,7,9,14H2,1H3,(H,29,32)(H,30,31)
• InChIKey: AROQEWQYWKHDEL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide?

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide (CID 91633968) is N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide is COc1ccc2c(c1)CCc1c(-c3ccc(C(=O)NCc4ccc(F)c(F)c4)cc3)n[nH]c1-2.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide?

The InChIKey is AROQEWQYWKHDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c1-33-19-8-10-20-18(13-19)7-9-21-24(30-31-25(20)21)16-3-5-17(6-4-16)26(32)29-14-15-2-11-22(27)23(28)12-15/h2-6,8,10-13H,7,9,14H2,1H3,(H,29,32)(H,30,31).

What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide?

N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide has a molecular weight of 445.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide is sourced from PubChem (CID 91633968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).