8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole

C55H80N4O5 — CID 167683341

IUPAC8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole
SMILESC=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)COc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C14H19NO.C13H19NO.C9H9NO2.C9H9NO.2C5H12/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;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-7-10(2)8-5-3-4-6-9(8)11-7;2*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;2-5H,6H2,1H3;3-6H,1H2,2H3;2*1-4H3
InChIKeyVVWPCJMPSKTWFX-UHFFFAOYSA-N
MW877.27 g/mol
LogP13.27
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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole

8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole (PubChem CID 167683341) has the molecular formula C55H80N4O5 and a molecular weight of 877.27 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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole.

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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole
PubChem CID167683341
Molecular FormulaC55H80N4O5
Molecular Weight877.27 g/mol
Exact Mass876.61
IUPAC Name8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole
SMILESC=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)COc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C14H19NO.C13H19NO.C9H9NO2.C9H9NO.2C5H12/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;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-7-10(2)8-5-3-4-6-9(8)11-7;2*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;2-5H,6H2,1H3;3-6H,1H2,2H3;2*1-4H3
InChIKeyVVWPCJMPSKTWFX-UHFFFAOYSA-N
XLogP13.27
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.27
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole 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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole?
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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole (CID 167683341) is 8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole.
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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole?
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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole is C=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)COc2ccccc21.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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole?
The InChIKey is VVWPCJMPSKTWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H19NO.C9H9NO2.C9H9NO.2C5H12/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;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-7-10(2)8-5-3-4-6-9(8)11-7;2*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;2-5H,6H2,1H3;3-6H,1H2,2H3;2*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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole?
8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole has a molecular weight of 877.27 g/mol, XLogP of 13.27, 0 rotatable bonds, 1 hydrogen bond donors, and 8 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];bis(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-2-methylidene-1,3-benzoxazole is sourced from PubChem (CID 167683341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).