6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one

C22H22N4O5S — CID 50824602

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc32)no1
InChIInChI=1S/C22H22N4O5S/c1-2-21-23-20(24-31-21)13-26-18-11-17(7-8-19(18)30-14-22(26)27)32(28,29)25-10-9-15-5-3-4-6-16(15)12-25/h3-8,11H,2,9-10,12-14H2,1H3
InChIKeyPCLKROJMJJBTOH-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.30
Rot. Bonds5

About 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one

6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 50824602) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID50824602
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc32)no1
InChIInChI=1S/C22H22N4O5S/c1-2-21-23-20(24-31-21)13-26-18-11-17(7-8-19(18)30-14-22(26)27)32(28,29)25-10-9-15-5-3-4-6-16(15)12-25/h3-8,11H,2,9-10,12-14H2,1H3
InChIKeyPCLKROJMJJBTOH-UHFFFAOYSA-N
XLogP2.30
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

CID 16016343
CID 16016343
CID 16016365
CID 16016365
CID 30850285
CID 30850285
CID 50824669
CID 50824669
CID 30849923
CID 30849923
CID 45498397
CID 45498397
CID 53101046
CID 53101046
CID 50824485
CID 50824485
CID 50824553
CID 50824553
CID 50824614
CID 50824614
CID 50824626
CID 50824626
CID 50824645
CID 50824645

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one (CID 50824602) is 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one is CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc32)no1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is PCLKROJMJJBTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-2-21-23-20(24-31-21)13-26-18-11-17(7-8-19(18)30-14-22(26)27)32(28,29)25-10-9-15-5-3-4-6-16(15)12-25/h3-8,11H,2,9-10,12-14H2,1H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 454.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).