1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea

C20H20ClFN4O3 — CID 169279047

IUPAC1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESC[C@H](c1n[nH]c(=O)c2cc(Cl)ccc12)N(CCCO)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O3/c1-12(18-16-8-3-13(21)11-17(16)19(28)25-24-18)26(9-2-10-27)20(29)23-15-6-4-14(22)5-7-15/h3-8,11-12,27H,2,9-10H2,1H3,(H,23,29)(H,25,28)/t12-/m1/s1
InChIKeyBVIBQBLKNKNIEY-GFCCVEGCSA-N
MW418.86 g/mol
LogP3.69
Rot. Bonds6

About 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea

1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea (PubChem CID 169279047) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
PubChem CID169279047
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
SMILESC[C@H](c1n[nH]c(=O)c2cc(Cl)ccc12)N(CCCO)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O3/c1-12(18-16-8-3-13(21)11-17(16)19(28)25-24-18)26(9-2-10-27)20(29)23-15-6-4-14(22)5-7-15/h3-8,11-12,27H,2,9-10H2,1H3,(H,23,29)(H,25,28)/t12-/m1/s1
InChIKeyBVIBQBLKNKNIEY-GFCCVEGCSA-N
XLogP3.69
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea with MolForge

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Related Compounds

1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 169279125
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CID 151112269
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
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1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one
CID 167341677
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135517988
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-chlorophenyl)-1-ethylurea
CID 42711223

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea (CID 169279047) is 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea is C[C@H](c1n[nH]c(=O)c2cc(Cl)ccc12)N(CCCO)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
The InChIKey is BVIBQBLKNKNIEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-12(18-16-8-3-13(21)11-17(16)19(28)25-24-18)26(9-2-10-27)20(29)23-15-6-4-14(22)5-7-15/h3-8,11-12,27H,2,9-10H2,1H3,(H,23,29)(H,25,28)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea?
1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea has a molecular weight of 418.86 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 169279047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).