4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

C15H18FN3O2S — CID 162660364

IUPAC4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESC[C@H]1CCNCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIInChI=1S/C15H18FN3O2S/c1-11-5-6-17-7-8-19(11)22(20,21)14-4-2-3-12-9-18-10-13(16)15(12)14/h2-4,9-11,17H,5-8H2,1H3/t11-/m0/s1
InChIKeyBXVVJBRCXPFGAH-NSHDSACASA-N
MW323.39 g/mol
LogP1.75
Rot. Bonds2

About 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (PubChem CID 162660364) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
PubChem CID162660364
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESC[C@H]1CCNCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIInChI=1S/C15H18FN3O2S/c1-11-5-6-17-7-8-19(11)22(20,21)14-4-2-3-12-9-18-10-13(16)15(12)14/h2-4,9-11,17H,5-8H2,1H3/t11-/m0/s1
InChIKeyBXVVJBRCXPFGAH-NSHDSACASA-N
XLogP1.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
CID 118487977
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 22121900
5-(2,3,3a,4,5,6-hexahydropyrrolo[3,2-c]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
CID 141413495
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
CID 146621170
(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-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 155519769
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
CID 70272422
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The IUPAC name of 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (CID 162660364) is 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.
What is the SMILES notation for 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The canonical SMILES for 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is C[C@H]1CCNCCN1S(=O)(=O)c1cccc2cncc(F)c12.
What is the InChIKey of 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The InChIKey is BXVVJBRCXPFGAH-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-11-5-6-17-7-8-19(11)22(20,21)14-4-2-3-12-9-18-10-13(16)15(12)14/h2-4,9-11,17H,5-8H2,1H3/t11-/m0/s1.
What are the key properties of 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline has a molecular weight of 323.39 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is sourced from PubChem (CID 162660364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).