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

C32H33ClFN5O5 — CID 146438660

About 1-[2-chloro-4-[[5-(3-pyrrolidin-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-pyrrolidin-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 146438660) has the molecular formula C32H33ClFN5O5 and a molecular weight of 622.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-pyrrolidin-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-pyrrolidin-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: 146438660
• Molecular Formula: C32H33ClFN5O5
• Molecular Weight: 622.10 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[2-chloro-4-[[5-(3-pyrrolidin-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(OCCCN4CCCC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C32H33ClFN5O5/c1-20(21-5-7-22(34)8-6-21)37-32(40)38-25-10-9-23(17-24(25)33)44-31-28-26(35-19-36-31)18-27(29-30(28)43-16-15-42-29)41-14-4-13-39-11-2-3-12-39/h5-10,17-20H,2-4,11-16H2,1H3,(H2,37,38,40)/t20-/m1/s1
• InChIKey: BBADTLLSQDNWGP-HXUWFJFHSA-N
• XLogP: 6.73
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.10
LogP ≤ 5	6.73
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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (CID 146438660) is 1-[2-chloro-4-[[5-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(OCCCN4CCCC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1.

What is the InChIKey of 1-[2-chloro-4-[[5-(3-pyrrolidin-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 BBADTLLSQDNWGP-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H33ClFN5O5/c1-20(21-5-7-22(34)8-6-21)37-32(40)38-25-10-9-23(17-24(25)33)44-31-28-26(35-19-36-31)18-27(29-30(28)43-16-15-42-29)41-14-4-13-39-11-2-3-12-39/h5-10,17-20H,2-4,11-16H2,1H3,(H2,37,38,40)/t20-/m1/s1.

What are the key properties of 1-[2-chloro-4-[[5-(3-pyrrolidin-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-pyrrolidin-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 622.10 g/mol, XLogP of 6.73, 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-pyrrolidin-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 146438660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).