6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C24H31FN4O2 — CID 71119459

About 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71119459) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 71119459
• Molecular Formula: C24H31FN4O2
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.24
• IUPAC Name: 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CC1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC(F)CN1C(=O)C1CC1
• InChI: InChI=1S/C24H31FN4O2/c1-14-10-28(11-17(25)12-29(14)23(30)16-6-7-16)22-19(9-26)18-8-24(2,3)31-13-20(18)21(27-22)15-4-5-15/h14-17H,4-8,10-13H2,1-3H3
• InChIKey: CVJWXJIJXUXBJT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 69.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 71119459) is 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC(F)CN1C(=O)C1CC1.

What is the InChIKey of 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is CVJWXJIJXUXBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-14-10-28(11-17(25)12-29(14)23(30)16-6-7-16)22-19(9-26)18-8-24(2,3)31-13-20(18)21(27-22)15-4-5-15/h14-17H,4-8,10-13H2,1-3H3.

What are the key properties of 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 426.54 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(cyclopropanecarbonyl)-6-fluoro-3-methyl-1,4-diazepan-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71119459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).