1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea

C19H15F4N3O2 — CID 151103497

IUPAC1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
SMILESC[C@@H](c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C19H15F4N3O2/c1-9(26(2)19(28)25-14-5-3-4-12(20)16(14)22)11-8-24-18(27)15-10(11)6-7-13(21)17(15)23/h3-9H,1-2H3,(H,24,27)(H,25,28)/t9-/m0/s1
InChIKeyMOPKKZNDOQRHBF-VIFPVBQESA-N
MW393.34 g/mol
LogP4.31
Rot. Bonds3

About 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea

1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea (PubChem CID 151103497) has the molecular formula C19H15F4N3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
PubChem CID151103497
Molecular FormulaC19H15F4N3O2
Molecular Weight393.34 g/mol
Exact Mass393.11
IUPAC Name1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
SMILESC[C@@H](c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C19H15F4N3O2/c1-9(26(2)19(28)25-14-5-3-4-12(20)16(14)22)11-8-24-18(27)15-10(11)6-7-13(21)17(15)23/h3-9H,1-2H3,(H,24,27)(H,25,28)/t9-/m0/s1
InChIKeyMOPKKZNDOQRHBF-VIFPVBQESA-N
XLogP4.31
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
CID 175200345
1-[1-(2-chlorophenyl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856226
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
CID 154929382
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
CID 151053603
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
CID 150572456
1-[1-(2-fluorophenyl)ethyl]-1-methyl-3-(2-propan-2-yloxyphenyl)urea
CID 87009755
1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea
CID 150685156
3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 154929502
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea?
The IUPAC name of 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea (CID 151103497) is 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea is C[C@@H](c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)Nc1cccc(F)c1F.
What is the InChIKey of 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea?
The InChIKey is MOPKKZNDOQRHBF-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15F4N3O2/c1-9(26(2)19(28)25-14-5-3-4-12(20)16(14)22)11-8-24-18(27)15-10(11)6-7-13(21)17(15)23/h3-9H,1-2H3,(H,24,27)(H,25,28)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea?
1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea has a molecular weight of 393.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea is sourced from PubChem (CID 151103497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).