N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide

C18H19FN4O4S — CID 146741282

IUPACN-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide
SMILESCn1cc(CN2C(=O)Cc3ccc(S(=O)(=O)NC4(CF)CC4)cc3C2=O)cn1
InChIInChI=1S/C18H19FN4O4S/c1-22-9-12(8-20-22)10-23-16(24)6-13-2-3-14(7-15(13)17(23)25)28(26,27)21-18(11-19)4-5-18/h2-3,7-9,21H,4-6,10-11H2,1H3
InChIKeyRKWFZRUDVJACLD-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.93
Rot. Bonds6

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

N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide (PubChem CID 146741282) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide
PubChem CID146741282
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide
SMILESCn1cc(CN2C(=O)Cc3ccc(S(=O)(=O)NC4(CF)CC4)cc3C2=O)cn1
InChIInChI=1S/C18H19FN4O4S/c1-22-9-12(8-20-22)10-23-16(24)6-13-2-3-14(7-15(13)17(23)25)28(26,27)21-18(11-19)4-5-18/h2-3,7-9,21H,4-6,10-11H2,1H3
InChIKeyRKWFZRUDVJACLD-UHFFFAOYSA-N
XLogP0.93
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.93
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 N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide (CID 146741282) is N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide is Cn1cc(CN2C(=O)Cc3ccc(S(=O)(=O)NC4(CF)CC4)cc3C2=O)cn1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
The InChIKey is RKWFZRUDVJACLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-22-9-12(8-20-22)10-23-16(24)6-13-2-3-14(7-15(13)17(23)25)28(26,27)21-18(11-19)4-5-18/h2-3,7-9,21H,4-6,10-11H2,1H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide has a molecular weight of 406.44 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dioxo-4H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 146741282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).