5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride

C21H23ClFN3O3S — CID 24757586

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2cccc(S(=O)(=O)N3CCCNCC3)c2ccn1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S.ClH/c22-17-7-5-16(6-8-17)15-24-13-9-18-19(21(24)26)3-1-4-20(18)29(27,28)25-12-2-10-23-11-14-25;/h1,3-9,13,23H,2,10-12,14-15H2;1H
InChIKeyVTTNBGFBSBYOJU-UHFFFAOYSA-N
MW451.95 g/mol
LogP2.59
Rot. Bonds4

About 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride

5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride (PubChem CID 24757586) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
PubChem CID24757586
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2cccc(S(=O)(=O)N3CCCNCC3)c2ccn1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S.ClH/c22-17-7-5-16(6-8-17)15-24-13-9-18-19(21(24)26)3-1-4-20(18)29(27,28)25-12-2-10-23-11-14-25;/h1,3-9,13,23H,2,10-12,14-15H2;1H
InChIKeyVTTNBGFBSBYOJU-UHFFFAOYSA-N
XLogP2.59
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride (CID 24757586) is 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride is Cl.O=c1c2cccc(S(=O)(=O)N3CCCNCC3)c2ccn1Cc1ccc(F)cc1.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride?
The InChIKey is VTTNBGFBSBYOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S.ClH/c22-17-7-5-16(6-8-17)15-24-13-9-18-19(21(24)26)3-1-4-20(18)29(27,28)25-12-2-10-23-11-14-25;/h1,3-9,13,23H,2,10-12,14-15H2;1H.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride?
5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride has a molecular weight of 451.95 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 24757586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).