4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline

C49H70N4O — CID 159947641

IUPAC4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline
SMILESCC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCOc2ccccc21.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1
InChIInChI=1S/C13H19N.C12H17NO.2C12H17N/c1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13/h4-5,7,9H,6,8,10H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8-9H2,1-3H3
InChIKeyOBRQXTHOEAHCSJ-UHFFFAOYSA-N
MW731.13 g/mol
LogP11.57
Rot. Bonds

About 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline

4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline (PubChem CID 159947641) has the molecular formula C49H70N4O and a molecular weight of 731.13 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline
PubChem CID159947641
Molecular FormulaC49H70N4O
Molecular Weight731.13 g/mol
Exact Mass730.55
IUPAC Name4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline
SMILESCC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCOc2ccccc21.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1
InChIInChI=1S/C13H19N.C12H17NO.2C12H17N/c1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13/h4-5,7,9H,6,8,10H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8-9H2,1-3H3
InChIKeyOBRQXTHOEAHCSJ-UHFFFAOYSA-N
XLogP11.57
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.13
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline with MolForge

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Related Compounds

10-[3-(1,3-Dihydroisoindol-2-yl)propyl]phenoxazine
CID 118724315
2-(2-Ethoxyphenyl)isoindoline
CID 2056467
10-[9-Methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine
CID 163995899
24-(4-Tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
CID 170666816
12-[2-(4-Fluorophenoxy)ethyl]-4-methyl-4,12,15-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 178095487
(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-2H-1,3-benzoxazol-2-yl)prop-2-enylidene]-1,3-benzoxazole;hydrobromide
CID 170844486
(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide
CID 170845967
4-(3-Phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole
CID 23045428
3-Phenyl-4-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine;2-phenyl-1-(3-phenylmethoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
CID 23045559
2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole
CID 53896022
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole
CID 54077449
1-(2,3-Dimethylphenyl)-4-[7-[2-(4-methylpiperazin-1-yl)phenoxy]heptyl]piperazine
CID 57070335

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline (CID 159947641) is 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline is CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCOc2ccccc21.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1.
What is the InChIKey of 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline?
The InChIKey is OBRQXTHOEAHCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H17NO.2C12H17N/c1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13/h4-5,7,9H,6,8,10H2,1-3H3;4-7H,8-9H2,1-3H3;2*4-7H,8-9H2,1-3H3.
What are the key properties of 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline?
4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline has a molecular weight of 731.13 g/mol, XLogP of 11.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3-dihydroindole;2-tert-butyl-1,3-dihydroisoindole;1-tert-butyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 159947641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).