2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile

C19H19ClN4O3 — CID 58595583

About 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile

2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile (PubChem CID 58595583) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
• PubChem CID: 58595583
• Molecular Formula: C19H19ClN4O3
• Molecular Weight: 386.84 g/mol
• Exact Mass: 386.11
• IUPAC Name: 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
• SMILES: Cc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)C(C)C)N3C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-9(2)17(25)22-8-12-6-14(22)16-18(26)24(19(27)23(12)16)13-5-4-11(7-21)15(20)10(13)3/h4-5,9,12,14,16H,6,8H2,1-3H3/t12-,14?,16-/m1/s1
• InChIKey: QTEVKGTXKKOHSL-QXDOLYAVSA-N
• XLogP: 2.30
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.84
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?

The IUPAC name of 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile (CID 58595583) is 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile.

What is the SMILES notation for 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?

The canonical SMILES for 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile is Cc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)C(C)C)N3C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?

The InChIKey is QTEVKGTXKKOHSL-QXDOLYAVSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-9(2)17(25)22-8-12-6-14(22)16-18(26)24(19(27)23(12)16)13-5-4-11(7-21)15(20)10(13)3/h4-5,9,12,14,16H,6,8H2,1-3H3/t12-,14?,16-/m1/s1.

What are the key properties of 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile?

2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile has a molecular weight of 386.84 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile is sourced from PubChem (CID 58595583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).