1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea

C20H16F5N3O2 — CID 150572456

IUPAC1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
SMILESC[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H16F5N3O2/c1-9(13-8-26-19(29)12-6-15(22)14(21)5-11(12)13)28(2)20(30)27-7-10-3-16(23)18(25)17(24)4-10/h3-6,8-9H,7H2,1-2H3,(H,26,29)(H,27,30)/t9-/m0/s1
InChIKeyIMCVRCMKHRTBIO-VIFPVBQESA-N
MW425.36 g/mol
LogP4.13
Rot. Bonds4

About 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea

1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea (PubChem CID 150572456) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
PubChem CID150572456
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
SMILESC[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H16F5N3O2/c1-9(13-8-26-19(29)12-6-15(22)14(21)5-11(12)13)28(2)20(30)27-7-10-3-16(23)18(25)17(24)4-10/h3-6,8-9H,7H2,1-2H3,(H,26,29)(H,27,30)/t9-/m0/s1
InChIKeyIMCVRCMKHRTBIO-VIFPVBQESA-N
XLogP4.13
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169058732
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151981383
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
CID 175200345
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
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-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169059099
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 169059096
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea (CID 150572456) is 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea is C[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea?
The InChIKey is IMCVRCMKHRTBIO-VIFPVBQESA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-9(13-8-26-19(29)12-6-15(22)14(21)5-11(12)13)28(2)20(30)27-7-10-3-16(23)18(25)17(24)4-10/h3-6,8-9H,7H2,1-2H3,(H,26,29)(H,27,30)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea?
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea has a molecular weight of 425.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 150572456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).