3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea

C21H22FN3O4 — CID 5014815

IUPAC3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCOc1ccc2cc(CN(CCCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H22FN3O4/c1-29-18-8-3-14-11-15(20(27)24-19(14)12-18)13-25(9-2-10-26)21(28)23-17-6-4-16(22)5-7-17/h3-8,11-12,26H,2,9-10,13H2,1H3,(H,23,28)(H,24,27)
InChIKeyGEGBHQMFANAXPJ-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.09
Rot. Bonds7

About 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea

3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 5014815) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID5014815
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCOc1ccc2cc(CN(CCCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H22FN3O4/c1-29-18-8-3-14-11-15(20(27)24-19(14)12-18)13-25(9-2-10-26)21(28)23-17-6-4-16(22)5-7-17/h3-8,11-12,26H,2,9-10,13H2,1H3,(H,23,28)(H,24,27)
InChIKeyGEGBHQMFANAXPJ-UHFFFAOYSA-N
XLogP3.09
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea with MolForge

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Related Compounds

3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137547
1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 654411
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430788
1-[3-(dimethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 655825
3-[(4-fluorophenyl)carbamoyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7141135
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430675
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)urea
CID 1430887
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
1-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 3195120
3-(4-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 3194728
3-[(4-methoxyphenyl)carbamoyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7141157
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 5014815) is 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea is COc1ccc2cc(CN(CCCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is GEGBHQMFANAXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-29-18-8-3-14-11-15(20(27)24-19(14)12-18)13-25(9-2-10-26)21(28)23-17-6-4-16(22)5-7-17/h3-8,11-12,26H,2,9-10,13H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?
3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 399.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 5014815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).