3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one

C25H34N4O2 — CID 163183714

About 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one

3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one (PubChem CID 163183714) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one.

Molecular Properties

• Compound Name: 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one
• PubChem CID: 163183714
• Molecular Formula: C25H34N4O2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.27
• IUPAC Name: 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one
• SMILES: CC1(C)CC(n2c(NN)nc3c(c2=O)C2(CCCCCC2)Cc2ccccc2-3)CCO1
• InChI: InChI=1S/C25H34N4O2/c1-24(2)16-18(11-14-31-24)29-22(30)20-21(27-23(29)28-26)19-10-6-5-9-17(19)15-25(20)12-7-3-4-8-13-25/h5-6,9-10,18H,3-4,7-8,11-16,26H2,1-2H3,(H,27,28)
• InChIKey: ABVQWHZZBGXIHI-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 82.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one?

The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one (CID 163183714) is 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one.

What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one?

The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one is CC1(C)CC(n2c(NN)nc3c(c2=O)C2(CCCCCC2)Cc2ccccc2-3)CCO1.

What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one?

The InChIKey is ABVQWHZZBGXIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-24(2)16-18(11-14-31-24)29-22(30)20-21(27-23(29)28-26)19-10-6-5-9-17(19)15-25(20)12-7-3-4-8-13-25/h5-6,9-10,18H,3-4,7-8,11-16,26H2,1-2H3,(H,27,28).

What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one?

3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one has a molecular weight of 422.57 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one is sourced from PubChem (CID 163183714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).