formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H28N4O4 — CID 166599766

About formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 166599766) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 166599766
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ccc(C)nn4)C3)c3cccc(=O)n32)c1.O=CO
• InChI: InChI=1S/C24H26N4O2.CH2O2/c1-16-9-10-23(26-25-16)27-14-18-13-19(15-27)22(28-21(18)7-4-8-24(28)29)12-17-5-3-6-20(11-17)30-2;2-1-3/h3-11,18-19,22H,12-15H2,1-2H3;1H,(H,2,3)/t18-,19+,22+;/m1./s1
• InChIKey: FAIRCLSVYACZJO-VODWKBETSA-N
• XLogP: 3.06
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 166599766) is formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ccc(C)nn4)C3)c3cccc(=O)n32)c1.O=CO.

What is the InChIKey of formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is FAIRCLSVYACZJO-VODWKBETSA-N. The full InChI is InChI=1S/C24H26N4O2.CH2O2/c1-16-9-10-23(26-25-16)27-14-18-13-19(15-27)22(28-21(18)7-4-8-24(28)29)12-17-5-3-6-20(11-17)30-2;2-1-3/h3-11,18-19,22H,12-15H2,1-2H3;1H,(H,2,3)/t18-,19+,22+;/m1./s1.

What are the key properties of formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 448.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 166599766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).