1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

C33H35ClFN5O5 — CID 146438655

About 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438655) has the molecular formula C33H35ClFN5O5 and a molecular weight of 636.12 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 146438655
• Molecular Formula: C33H35ClFN5O5
• Molecular Weight: 636.12 g/mol
• Exact Mass: 635.23
• IUPAC Name: 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• SMILES: C[C@@H](NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCCCC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C33H35ClFN5O5/c1-21(22-6-8-23(35)9-7-22)38-33(41)39-26-11-10-24(18-25(26)34)45-32-29-27(36-20-37-32)19-28(30-31(29)44-17-16-43-30)42-15-5-14-40-12-3-2-4-13-40/h6-11,18-21H,2-5,12-17H2,1H3,(H2,38,39,41)/t21-/m1/s1
• InChIKey: QTAFPKJRPKWLML-OAQYLSRUSA-N
• XLogP: 7.12
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.12
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

The IUPAC name of 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (CID 146438655) is 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

What is the SMILES notation for 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

The canonical SMILES for 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is C[C@@H](NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCCCC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1.

What is the InChIKey of 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

The InChIKey is QTAFPKJRPKWLML-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H35ClFN5O5/c1-21(22-6-8-23(35)9-7-22)38-33(41)39-26-11-10-24(18-25(26)34)45-32-29-27(36-20-37-32)19-28(30-31(29)44-17-16-43-30)42-15-5-14-40-12-3-2-4-13-40/h6-11,18-21H,2-5,12-17H2,1H3,(H2,38,39,41)/t21-/m1/s1.

What are the key properties of 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 636.12 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).