3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C31H32N4O2 — CID 108766004

About 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 108766004) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 108766004
• Molecular Formula: C31H32N4O2
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.25
• IUPAC Name: 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cccc(N4COc5ccc6ccccc6c5C4)c3)cc2)CC1
• InChI: InChI=1S/C31H32N4O2/c1-33-15-17-34(18-16-33)20-23-9-12-26(13-10-23)32-31(36)25-6-4-7-27(19-25)35-21-29-28-8-3-2-5-24(28)11-14-30(29)37-22-35/h2-14,19H,15-18,20-22H2,1H3,(H,32,36)
• InChIKey: QXRQXSSTCHWEJU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The IUPAC name of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 108766004) is 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The canonical SMILES for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(N4COc5ccc6ccccc6c5C4)c3)cc2)CC1.

What is the InChIKey of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is QXRQXSSTCHWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-33-15-17-34(18-16-33)20-23-9-12-26(13-10-23)32-31(36)25-6-4-7-27(19-25)35-21-29-28-8-3-2-5-24(28)11-14-30(29)37-22-35/h2-14,19H,15-18,20-22H2,1H3,(H,32,36).

What are the key properties of 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?

3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 108766004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).