3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea

C18H15ClF2N4O2 — CID 151981383

IUPAC3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
SMILESC[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C18H15ClF2N4O2/c1-9(25(2)18(27)24-10-3-4-22-16(19)5-10)13-8-23-17(26)12-7-15(21)14(20)6-11(12)13/h3-9H,1-2H3,(H,23,26)(H,22,24,27)/t9-/m0/s1
InChIKeyUCSYHWKTTMXOEB-VIFPVBQESA-N
MW392.79 g/mol
LogP4.08
Rot. Bonds3

About 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea

3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea (PubChem CID 151981383) has the molecular formula C18H15ClF2N4O2 and a molecular weight of 392.79 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
PubChem CID151981383
Molecular FormulaC18H15ClF2N4O2
Molecular Weight392.79 g/mol
Exact Mass392.09
IUPAC Name3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
SMILESC[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C18H15ClF2N4O2/c1-9(25(2)18(27)24-10-3-4-22-16(19)5-10)13-8-23-17(26)12-7-15(21)14(20)6-11(12)13/h3-9H,1-2H3,(H,23,26)(H,22,24,27)/t9-/m0/s1
InChIKeyUCSYHWKTTMXOEB-VIFPVBQESA-N
XLogP4.08
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
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
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
CID 151083462
3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
CID 169279038
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
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 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea (CID 151981383) is 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea is C[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccnc(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea?
The InChIKey is UCSYHWKTTMXOEB-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15ClF2N4O2/c1-9(25(2)18(27)24-10-3-4-22-16(19)5-10)13-8-23-17(26)12-7-15(21)14(20)6-11(12)13/h3-9H,1-2H3,(H,23,26)(H,22,24,27)/t9-/m0/s1.
What are the key properties of 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea?
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea has a molecular weight of 392.79 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea is sourced from PubChem (CID 151981383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).