1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one

C118H140N12O11S — CID 159481581

IUPAC1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one
SMILESCC(C)N1C(=O)CCc2ccccc21.CC(C)N1C(=O)NCc2ccccc21.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc2C1.CC(C)N1Cc2ccccc2CC1=O.CC(C)N1Cc2ccccc2NC1=O.CC(C)n1c(=O)oc2c3ccccc3ccc21.CC(C)n1c(=O)oc2ccc3ccccc3c21.CC(C)n1c(=O)oc2ccccc21.CC(C)n1c(=O)sc2ccccc21
InChIInChI=1S/2C14H13NO2.2C12H15NO.2C12H17N.2C11H14N2O.C10H11NO2.C10H11NOS/c1-9(2)15-13-11-6-4-3-5-10(11)7-8-12(13)17-14(15)16;1-9(2)15-12-8-7-10-5-3-4-6-11(10)13(12)17-14(15)16;1-9(2)13-8-11-6-4-3-5-10(11)7-12(13)14;1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)13-7-9-5-3-4-6-10(9)12-11(13)14;1-8(2)13-10-6-4-3-5-9(10)7-12-11(13)14;2*1-7(2)11-8-5-3-4-6-9(8)13-10(11)12/h2*3-9H,1-2H3;2*3-6,9H,7-8H2,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3;2*3-6,8H,7H2,1-2H3,(H,12,14);2*3-7H,1-2H3
InChIKeyLXBLZKQUTVVVMT-UHFFFAOYSA-N
MW1934.56 g/mol
LogP25.70
Rot. Bonds10

About 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one

1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one (PubChem CID 159481581) has the molecular formula C118H140N12O11S and a molecular weight of 1934.56 g/mol. Its IUPAC name is 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one
PubChem CID159481581
Molecular FormulaC118H140N12O11S
Molecular Weight1934.56 g/mol
Exact Mass1933.05
IUPAC Name1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one
SMILESCC(C)N1C(=O)CCc2ccccc21.CC(C)N1C(=O)NCc2ccccc21.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc2C1.CC(C)N1Cc2ccccc2CC1=O.CC(C)N1Cc2ccccc2NC1=O.CC(C)n1c(=O)oc2c3ccccc3ccc21.CC(C)n1c(=O)oc2ccc3ccccc3c21.CC(C)n1c(=O)oc2ccccc21.CC(C)n1c(=O)sc2ccccc21
InChIInChI=1S/2C14H13NO2.2C12H15NO.2C12H17N.2C11H14N2O.C10H11NO2.C10H11NOS/c1-9(2)15-13-11-6-4-3-5-10(11)7-8-12(13)17-14(15)16;1-9(2)15-12-8-7-10-5-3-4-6-11(10)13(12)17-14(15)16;1-9(2)13-8-11-6-4-3-5-10(11)7-12(13)14;1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)13-7-9-5-3-4-6-10(9)12-11(13)14;1-8(2)13-10-6-4-3-5-9(10)7-12-11(13)14;2*1-7(2)11-8-5-3-4-6-9(8)13-10(11)12/h2*3-9H,1-2H3;2*3-6,9H,7-8H2,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3;2*3-6,8H,7H2,1-2H3,(H,12,14);2*3-7H,1-2H3
InChIKeyLXBLZKQUTVVVMT-UHFFFAOYSA-N
XLogP25.70
TPSA239.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.56
LogP ≤ 525.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 158116166
methane;1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 158501044
1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 158876346
Methane;1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydroquinolin-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 161615063

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one (CID 159481581) is 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one is CC(C)N1C(=O)CCc2ccccc21.CC(C)N1C(=O)NCc2ccccc21.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc2C1.CC(C)N1Cc2ccccc2CC1=O.CC(C)N1Cc2ccccc2NC1=O.CC(C)n1c(=O)oc2c3ccccc3ccc21.CC(C)n1c(=O)oc2ccc3ccccc3c21.CC(C)n1c(=O)oc2ccccc21.CC(C)n1c(=O)sc2ccccc21.
What is the InChIKey of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one?
The InChIKey is LXBLZKQUTVVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13NO2.2C12H15NO.2C12H17N.2C11H14N2O.C10H11NO2.C10H11NOS/c1-9(2)15-13-11-6-4-3-5-10(11)7-8-12(13)17-14(15)16;1-9(2)15-12-8-7-10-5-3-4-6-11(10)13(12)17-14(15)16;1-9(2)13-8-11-6-4-3-5-10(11)7-12(13)14;1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)13-7-9-5-3-4-6-10(9)12-11(13)14;1-8(2)13-10-6-4-3-5-9(10)7-12-11(13)14;2*1-7(2)11-8-5-3-4-6-9(8)13-10(11)12/h2*3-9H,1-2H3;2*3-6,9H,7-8H2,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3;2*3-6,8H,7H2,1-2H3,(H,12,14);2*3-7H,1-2H3.
What are the key properties of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one?
1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one has a molecular weight of 1934.56 g/mol, XLogP of 25.70, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-1,3-benzoxazol-2-one;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;2-propan-2-yl-1,4-dihydroisoquinolin-3-one;1-propan-2-yl-3,4-dihydroquinazolin-2-one;3-propan-2-yl-1,4-dihydroquinazolin-2-one;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-yl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 159481581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).