5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline

C20H20FN3O3S — CID 24849579

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline
SMILESO=S(=O)(c1cccc2cncc(Oc3ccc(F)cc3)c12)N1CCCNCC1
InChIInChI=1S/C20H20FN3O3S/c21-16-5-7-17(8-6-16)27-18-14-23-13-15-3-1-4-19(20(15)18)28(25,26)24-11-2-9-22-10-12-24/h1,3-8,13-14,22H,2,9-12H2
InChIKeyPHAFLRCMALYKDU-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.15
Rot. Bonds4

About 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline

5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline (PubChem CID 24849579) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline
PubChem CID24849579
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline
SMILESO=S(=O)(c1cccc2cncc(Oc3ccc(F)cc3)c12)N1CCCNCC1
InChIInChI=1S/C20H20FN3O3S/c21-16-5-7-17(8-6-16)27-18-14-23-13-15-3-1-4-19(20(15)18)28(25,26)24-11-2-9-22-10-12-24/h1,3-8,13-14,22H,2,9-12H2
InChIKeyPHAFLRCMALYKDU-UHFFFAOYSA-N
XLogP3.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.15
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)-4-(4-fluorophenoxy)isoquinoline?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline (CID 24849579) is 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline is O=S(=O)(c1cccc2cncc(Oc3ccc(F)cc3)c12)N1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline?
The InChIKey is PHAFLRCMALYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-16-5-7-17(8-6-16)27-18-14-23-13-15-3-1-4-19(20(15)18)28(25,26)24-11-2-9-22-10-12-24/h1,3-8,13-14,22H,2,9-12H2.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline?
5-(1,4-diazepan-1-ylsulfonyl)-4-(4-fluorophenoxy)isoquinoline has a molecular weight of 401.46 g/mol, XLogP of 3.15, 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)-4-(4-fluorophenoxy)isoquinoline is sourced from PubChem (CID 24849579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).