1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride

C22H22Cl2N4O6 — CID 11547978

IUPAC1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O
InChIInChI=1S/C22H19ClN4O5.ClH.H2O/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;;/h4-11H,1-3H3,(H2,25,26,27,28);1H;1H2
InChIKeyRQXMKRRBJITKRN-UHFFFAOYSA-N
MW509.35 g/mol
LogP5.24
Rot. Bonds6

About 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride (PubChem CID 11547978) has the molecular formula C22H22Cl2N4O6 and a molecular weight of 509.35 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride.

Molecular Properties

Compound Name1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride
PubChem CID11547978
Molecular FormulaC22H22Cl2N4O6
Molecular Weight509.35 g/mol
Exact Mass508.09
IUPAC Name1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O
InChIInChI=1S/C22H19ClN4O5.ClH.H2O/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;;/h4-11H,1-3H3,(H2,25,26,27,28);1H;1H2
InChIKeyRQXMKRRBJITKRN-UHFFFAOYSA-N
XLogP5.24
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 55.24
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-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride?
The IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride (CID 11547978) is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride.
What is the SMILES notation for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride?
The canonical SMILES for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O.
What is the InChIKey of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride?
The InChIKey is RQXMKRRBJITKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5.ClH.H2O/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18;;/h4-11H,1-3H3,(H2,25,26,27,28);1H;1H2.
What are the key properties of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride?
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride has a molecular weight of 509.35 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrate;hydrochloride is sourced from PubChem (CID 11547978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).