5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile

C26H29FN4O — CID 129193200

About 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile

5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile (PubChem CID 129193200) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile
• PubChem CID: 129193200
• Molecular Formula: C26H29FN4O
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.23
• IUPAC Name: 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile
• SMILES: C=C1CC2(CCC(OC)CC2)[C@]2(N=C(C)C(N)=N2)/C1=C/C(=C\C)c1ccc(F)c(C#N)c1
• InChI: InChI=1S/C26H29FN4O/c1-5-18(19-6-7-23(27)20(12-19)15-28)13-22-16(2)14-25(10-8-21(32-4)9-11-25)26(22)30-17(3)24(29)31-26/h5-7,12-13,21H,2,8-11,14H2,1,3-4H3,(H2,29,31)/b18-5+,22-13+/t21?,25?,26-/m0/s1
• InChIKey: BYOONMSBWOFYPT-NGSODCTASA-N
• XLogP: 5.09
• TPSA: 83.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile (CID 129193200) is 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile is C=C1CC2(CCC(OC)CC2)[C@]2(N=C(C)C(N)=N2)/C1=C/C(=C\C)c1ccc(F)c(C#N)c1.

What is the InChIKey of 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile?

The InChIKey is BYOONMSBWOFYPT-NGSODCTASA-N. The full InChI is InChI=1S/C26H29FN4O/c1-5-18(19-6-7-23(27)20(12-19)15-28)13-22-16(2)14-25(10-8-21(32-4)9-11-25)26(22)30-17(3)24(29)31-26/h5-7,12-13,21H,2,8-11,14H2,1,3-4H3,(H2,29,31)/b18-5+,22-13+/t21?,25?,26-/m0/s1.

What are the key properties of 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile?

5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile has a molecular weight of 432.54 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E,1E)-1-[(5R)-3-amino-9-methoxy-2-methyl-13-methylidene-1,4-diazadispiro[4.0.56.35]tetradeca-1,3-dien-14-ylidene]but-2-en-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 129193200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).