6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide

C18H19FN4O4S — CID 159311191

IUPAC6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide
SMILESCn1cc(CN2C(=O)Cc3cc(F)c(S(=O)(=O)NC4(C)CC4)cc3C2=O)cn1
InChIInChI=1S/C18H19FN4O4S/c1-18(3-4-18)21-28(26,27)15-7-13-12(5-14(15)19)6-16(24)23(17(13)25)10-11-8-20-22(2)9-11/h5,7-9,21H,3-4,6,10H2,1-2H3
InChIKeyLCOJWPHUJQWCAW-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.12
Rot. Bonds5

About 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide

6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide (PubChem CID 159311191) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide
PubChem CID159311191
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide
SMILESCn1cc(CN2C(=O)Cc3cc(F)c(S(=O)(=O)NC4(C)CC4)cc3C2=O)cn1
InChIInChI=1S/C18H19FN4O4S/c1-18(3-4-18)21-28(26,27)15-7-13-12(5-14(15)19)6-16(24)23(17(13)25)10-11-8-20-22(2)9-11/h5,7-9,21H,3-4,6,10H2,1-2H3
InChIKeyLCOJWPHUJQWCAW-UHFFFAOYSA-N
XLogP1.12
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
The IUPAC name of 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide (CID 159311191) is 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
The canonical SMILES for 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide is Cn1cc(CN2C(=O)Cc3cc(F)c(S(=O)(=O)NC4(C)CC4)cc3C2=O)cn1.
What is the InChIKey of 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
The InChIKey is LCOJWPHUJQWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-18(3-4-18)21-28(26,27)15-7-13-12(5-14(15)19)6-16(24)23(17(13)25)10-11-8-20-22(2)9-11/h5,7-9,21H,3-4,6,10H2,1-2H3.
What are the key properties of 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide has a molecular weight of 406.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(1-methylcyclopropyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 159311191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).