4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid

C19H25N3O5S — CID 166728844

IUPAC4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid
SMILESC[C@@H]1CNCCCN1S(=O)(=O)c1cccc2c(=O)[nH]cc(C3CC3)c12.O=CO
InChIInChI=1S/C18H23N3O3S.CH2O2/c1-12-10-19-8-3-9-21(12)25(23,24)16-5-2-4-14-17(16)15(13-6-7-13)11-20-18(14)22;2-1-3/h2,4-5,11-13,19H,3,6-10H2,1H3,(H,20,22);1H,(H,2,3)/t12-;/m1./s1
InChIKeyKOKTUQUYMMAIDI-UTONKHPSSA-N
MW407.49 g/mol
LogP1.48
Rot. Bonds3

About 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid

4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid (PubChem CID 166728844) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid.

Molecular Properties

Compound Name4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid
PubChem CID166728844
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid
SMILESC[C@@H]1CNCCCN1S(=O)(=O)c1cccc2c(=O)[nH]cc(C3CC3)c12.O=CO
InChIInChI=1S/C18H23N3O3S.CH2O2/c1-12-10-19-8-3-9-21(12)25(23,24)16-5-2-4-14-17(16)15(13-6-7-13)11-20-18(14)22;2-1-3/h2,4-5,11-13,19H,3,6-10H2,1H3,(H,20,22);1H,(H,2,3)/t12-;/m1./s1
InChIKeyKOKTUQUYMMAIDI-UTONKHPSSA-N
XLogP1.48
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
CID 166728839
4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 22121900
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
4-fluoro-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2-[(4-propan-2-ylphenyl)methyl]isoquinolin-1-one;hydrochloride
CID 24757683
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline
CID 130284889
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369
5-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 82756475
3-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24749263
4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 166746140
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine
CID 82755095

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid?
The IUPAC name of 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid (CID 166728844) is 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid.
What is the SMILES notation for 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid?
The canonical SMILES for 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid is C[C@@H]1CNCCCN1S(=O)(=O)c1cccc2c(=O)[nH]cc(C3CC3)c12.O=CO.
What is the InChIKey of 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid?
The InChIKey is KOKTUQUYMMAIDI-UTONKHPSSA-N. The full InChI is InChI=1S/C18H23N3O3S.CH2O2/c1-12-10-19-8-3-9-21(12)25(23,24)16-5-2-4-14-17(16)15(13-6-7-13)11-20-18(14)22;2-1-3/h2,4-5,11-13,19H,3,6-10H2,1H3,(H,20,22);1H,(H,2,3)/t12-;/m1./s1.
What are the key properties of 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid?
4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid has a molecular weight of 407.49 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-2H-isoquinolin-1-one;formic acid is sourced from PubChem (CID 166728844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).