1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one

C28H29N3O2 — CID 166214877

About 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one

1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one (PubChem CID 166214877) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one
• PubChem CID: 166214877
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one
• SMILES: CC1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCNC(=O)CC3C)c2C1
• InChI: InChI=1S/C28H29N3O2/c1-18-14-21(17-20-8-4-3-5-9-20)27-23(15-18)26(22-10-6-7-11-24(22)30-27)28(33)31-13-12-29-25(32)16-19(31)2/h3-11,17-19H,12-16H2,1-2H3,(H,29,32)/b21-17-
• InChIKey: SXPSAKMONPZVIA-FXBPSFAMSA-N
• XLogP: 4.71
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

The IUPAC name of 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one (CID 166214877) is 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one.

What is the SMILES notation for 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

The canonical SMILES for 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one is CC1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCNC(=O)CC3C)c2C1.

What is the InChIKey of 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

The InChIKey is SXPSAKMONPZVIA-FXBPSFAMSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18-14-21(17-20-8-4-3-5-9-20)27-23(15-18)26(22-10-6-7-11-24(22)30-27)28(33)31-13-12-29-25(32)16-19(31)2/h3-11,17-19H,12-16H2,1-2H3,(H,29,32)/b21-17-.

What are the key properties of 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one has a molecular weight of 439.56 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 166214877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).