1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea

C19H18ClFN4O — CID 67448398

IUPAC1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)c(NCc3ccccc3)cc(Cl)c2cn1
InChIInChI=1S/C19H18ClFN4O/c1-2-22-19(26)25-17-8-13-14(11-24-17)15(20)9-16(18(13)21)23-10-12-6-4-3-5-7-12/h3-9,11,23H,2,10H2,1H3,(H2,22,24,25,26)
InChIKeyJRLDLYXLKFDHDA-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.78
Rot. Bonds5

About 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea

1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea (PubChem CID 67448398) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea
PubChem CID67448398
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(F)c(NCc3ccccc3)cc(Cl)c2cn1
InChIInChI=1S/C19H18ClFN4O/c1-2-22-19(26)25-17-8-13-14(11-24-17)15(20)9-16(18(13)21)23-10-12-6-4-3-5-7-12/h3-9,11,23H,2,10H2,1H3,(H2,22,24,25,26)
InChIKeyJRLDLYXLKFDHDA-UHFFFAOYSA-N
XLogP4.78
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[8-chloro-5-fluoro-6-(4-sulfamoylphenyl)isoquinolin-3-yl]-3-ethylurea
CID 53492484
1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea
CID 67450364
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
1-benzyl-3-(4-chloro-2-pyridinyl)urea
CID 108871348
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
1-ethyl-3-[8-methyl-6-(pyridin-4-ylmethylamino)isoquinolin-3-yl]urea;hydrochloride
CID 67446869
1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 123474336
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
CID 67448151
1-ethyl-3-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]urea
CID 118271686

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea (CID 67448398) is 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1cc2c(F)c(NCc3ccccc3)cc(Cl)c2cn1.
What is the InChIKey of 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea?
The InChIKey is JRLDLYXLKFDHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-2-22-19(26)25-17-8-13-14(11-24-17)15(20)9-16(18(13)21)23-10-12-6-4-3-5-7-12/h3-9,11,23H,2,10H2,1H3,(H2,22,24,25,26).
What are the key properties of 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea?
1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea has a molecular weight of 372.83 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 67448398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).