1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one

C25H26ClN3O4 — CID 157118650

About 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one

1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one (PubChem CID 157118650) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one
• PubChem CID: 157118650
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one
• SMILES: COc1cc2ncnc(Nc3ccc(CC(=O)CC4CCCC4)c(Cl)c3)c2c2c1OCCO2
• InChI: InChI=1S/C25H26ClN3O4/c1-31-21-13-20-22(24-23(21)32-8-9-33-24)25(28-14-27-20)29-17-7-6-16(19(26)12-17)11-18(30)10-15-4-2-3-5-15/h6-7,12-15H,2-5,8-11H2,1H3,(H,27,28,29)
• InChIKey: AHRSTEGHGWSFGW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one?

The IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one (CID 157118650) is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one.

What is the SMILES notation for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one?

The canonical SMILES for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one is COc1cc2ncnc(Nc3ccc(CC(=O)CC4CCCC4)c(Cl)c3)c2c2c1OCCO2.

What is the InChIKey of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one?

The InChIKey is AHRSTEGHGWSFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-31-21-13-20-22(24-23(21)32-8-9-33-24)25(28-14-27-20)29-17-7-6-16(19(26)12-17)11-18(30)10-15-4-2-3-5-15/h6-7,12-15H,2-5,8-11H2,1H3,(H,27,28,29).

What are the key properties of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one?

1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one has a molecular weight of 467.95 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one is sourced from PubChem (CID 157118650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).