3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C70H93N7O3 — CID 158894318

IUPAC3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.CC(C)N1CCc2ccccc2C1=O.CC(C)N1CCn2c(cccc2=O)C1
InChIInChI=1S/C12H15NO.C12H15N.2C12H17N.C11H16N2O.C11H13NO/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)12-6-7-13-10(8-12)4-3-5-11(13)14;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h3-6,9H,7-8H2,1-2H3;4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;3-5,9H,6-8H2,1-2H3;4-7H,1-3H3
InChIKeyJEQHUIBGLPBLKS-UHFFFAOYSA-N
MW1080.56 g/mol
LogP16.00
Rot. Bonds2

About 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 158894318) has the molecular formula C70H93N7O3 and a molecular weight of 1080.56 g/mol. Its IUPAC name is 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID158894318
Molecular FormulaC70H93N7O3
Molecular Weight1080.56 g/mol
Exact Mass1079.73
IUPAC Name3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.CC(C)N1CCc2ccccc2C1=O.CC(C)N1CCn2c(cccc2=O)C1
InChIInChI=1S/C12H15NO.C12H15N.2C12H17N.C11H16N2O.C11H13NO/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)12-6-7-13-10(8-12)4-3-5-11(13)14;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h3-6,9H,7-8H2,1-2H3;4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;3-5,9H,6-8H2,1-2H3;4-7H,1-3H3
InChIKeyJEQHUIBGLPBLKS-UHFFFAOYSA-N
XLogP16.00
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.56
LogP ≤ 516.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
CID 25206538
2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222098
6-fluoro-3-[3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]propyl]-1,2-benzoxazole
CID 53835677
2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 54342667
(2S)-2-amino-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 51039768
2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
CID 21222097
(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
CID 58286452
N-[(2S)-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 67215854
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine
CID 68821170
2-amino-N-[(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
CID 69687837
N-[1-[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 77242174
N-[(2S)-1-[(4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 117867082

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 158894318) is 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.CC(C)N1CCc2ccccc2C1=O.CC(C)N1CCn2c(cccc2=O)C1.
What is the InChIKey of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is JEQHUIBGLPBLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C12H15N.2C12H17N.C11H16N2O.C11H13NO/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)12-6-7-13-10(8-12)4-3-5-11(13)14;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h3-6,9H,7-8H2,1-2H3;4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;3-5,9H,6-8H2,1-2H3;4-7H,1-3H3.
What are the key properties of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 1080.56 g/mol, XLogP of 16.00, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 158894318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).