3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C30H31FN6O3 — CID 3199444

About 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3199444) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 3199444
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C30H31FN6O3/c1-4-28(29-33-34-35-37(29)18-21-5-9-24(31)10-6-21)36(17-20-7-11-25(39-2)12-8-20)19-23-15-22-16-26(40-3)13-14-27(22)32-30(23)38/h5-16,28H,4,17-19H2,1-3H3,(H,32,38)
• InChIKey: HHVZGVUSUGGAAA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 3199444) is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O.

What is the InChIKey of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is HHVZGVUSUGGAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-4-28(29-33-34-35-37(29)18-21-5-9-24(31)10-6-21)36(17-20-7-11-25(39-2)12-8-20)19-23-15-22-16-26(40-3)13-14-27(22)32-30(23)38/h5-16,28H,4,17-19H2,1-3H3,(H,32,38).

What are the key properties of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 542.62 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).