1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone

C17H21FN4O3S — CID 71032018

IUPAC1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)CC1
InChIInChI=1S/C17H21FN4O3S/c1-19-12-16(23)21-6-3-7-22(9-8-21)26(24,25)15-5-2-4-13-10-20-11-14(18)17(13)15/h2,4-5,10-11,19H,3,6-9,12H2,1H3
InChIKeyBPDLMRZWWXNNTQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.82
Rot. Bonds4

About 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone

1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone (PubChem CID 71032018) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone
PubChem CID71032018
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)CC1
InChIInChI=1S/C17H21FN4O3S/c1-19-12-16(23)21-6-3-7-22(9-8-21)26(24,25)15-5-2-4-13-10-20-11-14(18)17(13)15/h2,4-5,10-11,19H,3,6-9,12H2,1H3
InChIKeyBPDLMRZWWXNNTQ-UHFFFAOYSA-N
XLogP0.82
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone with MolForge

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Related Compounds

1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 71032081
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
N-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 16573386
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 166412324
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone (CID 71032018) is 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)CC1.
What is the InChIKey of 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
The InChIKey is BPDLMRZWWXNNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-19-12-16(23)21-6-3-7-22(9-8-21)26(24,25)15-5-2-4-13-10-20-11-14(18)17(13)15/h2,4-5,10-11,19H,3,6-9,12H2,1H3.
What are the key properties of 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone?
1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone has a molecular weight of 380.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 71032018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).