1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea

C19H18ClFN4O — CID 150685156

IUPAC1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea
SMILESC[C@@H](c1cnc(N)c2ccccc12)N(C)C(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C19H18ClFN4O/c1-11(14-10-23-18(22)13-7-4-3-6-12(13)14)25(2)19(26)24-16-9-5-8-15(20)17(16)21/h3-11H,1-2H3,(H2,22,23)(H,24,26)/t11-/m0/s1
InChIKeyJIRWXTWZBNXMMC-NSHDSACASA-N
MW372.83 g/mol
LogP4.83
Rot. Bonds3

About 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea

1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea (PubChem CID 150685156) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea
PubChem CID150685156
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea
SMILESC[C@@H](c1cnc(N)c2ccccc12)N(C)C(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C19H18ClFN4O/c1-11(14-10-23-18(22)13-7-4-3-6-12(13)14)25(2)19(26)24-16-9-5-8-15(20)17(16)21/h3-11H,1-2H3,(H2,22,23)(H,24,26)/t11-/m0/s1
InChIKeyJIRWXTWZBNXMMC-NSHDSACASA-N
XLogP4.83
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea with MolForge

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856226
4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
CID 150647065
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[1-(ethylamino)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150013411
(3-chloro-2-fluorophenyl)urea
CID 28969166
4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
CID 154929753
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43135927
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1R)-1-[1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]urea
CID 150566754
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820934
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
3-(2-chlorophenyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 47137208
4-amino-N-(3-chloro-2-fluorophenyl)-2-(dimethylamino)-1,3-thiazole-5-carboxamide
CID 116669218
1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 151103497

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea (CID 150685156) is 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea is C[C@@H](c1cnc(N)c2ccccc12)N(C)C(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea?
The InChIKey is JIRWXTWZBNXMMC-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-11(14-10-23-18(22)13-7-4-3-6-12(13)14)25(2)19(26)24-16-9-5-8-15(20)17(16)21/h3-11H,1-2H3,(H2,22,23)(H,24,26)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea?
1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea has a molecular weight of 372.83 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 150685156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).