7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one

C21H30N4O4 — CID 126897605

About 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one

7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one (PubChem CID 126897605) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
• PubChem CID: 126897605
• Molecular Formula: C21H30N4O4
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.23
• IUPAC Name: 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
• SMILES: CC(C)n1cnc2cc(N3CCN(CC4(O)COCCOC4)CC3)ccc2c1=O
• InChI: InChI=1S/C21H30N4O4/c1-16(2)25-15-22-19-11-17(3-4-18(19)20(25)26)24-7-5-23(6-8-24)12-21(27)13-28-9-10-29-14-21/h3-4,11,15-16,27H,5-10,12-14H2,1-2H3
• InChIKey: KZTJZIAWEZWKBT-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one?

The IUPAC name of 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one (CID 126897605) is 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one?

The canonical SMILES for 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one is CC(C)n1cnc2cc(N3CCN(CC4(O)COCCOC4)CC3)ccc2c1=O.

What is the InChIKey of 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one?

The InChIKey is KZTJZIAWEZWKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-16(2)25-15-22-19-11-17(3-4-18(19)20(25)26)24-7-5-23(6-8-24)12-21(27)13-28-9-10-29-14-21/h3-4,11,15-16,27H,5-10,12-14H2,1-2H3.

What are the key properties of 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one?

7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one has a molecular weight of 402.50 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126897605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).