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

C24H18ClFN4O5 — CID 146403729

IUPAC1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C24H18ClFN4O5/c1-32-19-11-18-20(22-21(19)33-8-9-34-22)23(28-12-27-18)35-15-6-7-17(16(25)10-15)30-24(31)29-14-4-2-13(26)3-5-14/h2-7,10-12H,8-9H2,1H3,(H2,29,30,31)
InChIKeyZVYXDTWOSXBFIU-UHFFFAOYSA-N
MW496.88 g/mol
LogP5.64
Rot. Bonds5

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

1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 146403729) has the molecular formula C24H18ClFN4O5 and a molecular weight of 496.88 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
PubChem CID146403729
Molecular FormulaC24H18ClFN4O5
Molecular Weight496.88 g/mol
Exact Mass496.09
IUPAC Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C24H18ClFN4O5/c1-32-19-11-18-20(22-21(19)33-8-9-34-22)23(28-12-27-18)35-15-6-7-17(16(25)10-15)30-24(31)29-14-4-2-13(26)3-5-14/h2-7,10-12H,8-9H2,1H3,(H2,29,30,31)
InChIKeyZVYXDTWOSXBFIU-UHFFFAOYSA-N
XLogP5.64
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)oxy]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea (CID 146403729) is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea is COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)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)oxy]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is ZVYXDTWOSXBFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O5/c1-32-19-11-18-20(22-21(19)33-8-9-34-22)23(28-12-27-18)35-15-6-7-17(16(25)10-15)30-24(31)29-14-4-2-13(26)3-5-14/h2-7,10-12H,8-9H2,1H3,(H2,29,30,31).
What are the key properties of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea?
1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 496.88 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 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)oxy]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 146403729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).