8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one

C42H61N3O3 — CID 159993662

IUPAC8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C14H19NO.C13H19NO.C10H11NO.C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11-9-5-3-2-4-8(9)6-7-10(11)12;1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;2-5H,6-7H2,1H3;1-4H3
InChIKeyOHGRSBWSNRQSIM-UHFFFAOYSA-N
MW655.97 g/mol
LogP9.78
Rot. Bonds

About 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one

8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 159993662) has the molecular formula C42H61N3O3 and a molecular weight of 655.97 g/mol. Its IUPAC name is 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one
PubChem CID159993662
Molecular FormulaC42H61N3O3
Molecular Weight655.97 g/mol
Exact Mass655.47
IUPAC Name8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C14H19NO.C13H19NO.C10H11NO.C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11-9-5-3-2-4-8(9)6-7-10(11)12;1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;2-5H,6-7H2,1H3;1-4H3
InChIKeyOHGRSBWSNRQSIM-UHFFFAOYSA-N
XLogP9.78
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.97
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one (CID 159993662) is 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one is CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C.
What is the InChIKey of 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is OHGRSBWSNRQSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H19NO.C10H11NO.C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11-9-5-3-2-4-8(9)6-7-10(11)12;1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;2-5H,6-7H2,1H3;1-4H3.
What are the key properties of 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one?
8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 655.97 g/mol, XLogP of 9.78, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];2,2-dimethylpropane;1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 159993662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).