(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C21H22N2O3S — CID 7384588

IUPAC(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESC[C@H]1C(=O)N2CCCc3cc(S(=O)(=O)N4CCc5ccccc5C4)cc1c32
InChIInChI=1S/C21H22N2O3S/c1-14-19-12-18(11-16-7-4-9-23(20(16)19)21(14)24)27(25,26)22-10-8-15-5-2-3-6-17(15)13-22/h2-3,5-6,11-12,14H,4,7-10,13H2,1H3/t14-/m1/s1
InChIKeyBIFOXYVWNJUZMM-CQSZACIVSA-N
MW382.49 g/mol
LogP2.83
Rot. Bonds2

About (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7384588) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID7384588
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESC[C@H]1C(=O)N2CCCc3cc(S(=O)(=O)N4CCc5ccccc5C4)cc1c32
InChIInChI=1S/C21H22N2O3S/c1-14-19-12-18(11-16-7-4-9-23(20(16)19)21(14)24)27(25,26)22-10-8-15-5-2-3-6-17(15)13-22/h2-3,5-6,11-12,14H,4,7-10,13H2,1H3/t14-/m1/s1
InChIKeyBIFOXYVWNJUZMM-CQSZACIVSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7384588) is (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is C[C@H]1C(=O)N2CCCc3cc(S(=O)(=O)N4CCc5ccccc5C4)cc1c32.
What is the InChIKey of (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is BIFOXYVWNJUZMM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-19-12-18(11-16-7-4-9-23(20(16)19)21(14)24)27(25,26)22-10-8-15-5-2-3-6-17(15)13-22/h2-3,5-6,11-12,14H,4,7-10,13H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 382.49 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7384588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).