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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole

C60H98N4O4 — CID 158499120

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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole
SMILESC.C.C.C.C=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C14H19NO.C13H19NO.C10H11NO.C9H9NO.2C5H12.4CH4/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;1-7-10(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,6-7H2,1H3;3-6H,1H2,2H3;2*1-4H3;4*1H4
InChIKeyHJRACISQOIYQST-UHFFFAOYSA-N
MW939.47 g/mol
LogP16.36
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);methane;1-methyl-3,4-dihydroquinolin-2-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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole (PubChem CID 158499120) has the molecular formula C60H98N4O4 and a molecular weight of 939.47 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);methane;1-methyl-3,4-dihydroquinolin-2-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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole
PubChem CID158499120
Molecular FormulaC60H98N4O4
Molecular Weight939.47 g/mol
Exact Mass938.76
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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole
SMILESC.C.C.C.C=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C
InChIInChI=1S/C14H19NO.C13H19NO.C10H11NO.C9H9NO.2C5H12.4CH4/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;1-7-10(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,6-7H2,1H3;3-6H,1H2,2H3;2*1-4H3;4*1H4
InChIKeyHJRACISQOIYQST-UHFFFAOYSA-N
XLogP16.36
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.47
LogP ≤ 516.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole with MolForge

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Related Compounds

tert-butyl 3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylate
CID 68499332
tert-butyl 4-[4-[4-(2-ethylphenoxy)butoxy]phenyl]-3-[4-methoxy-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butoxy]piperidine-1-carboxylate
CID 68501897
tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate
CID 70951636
N-(cyclohexylmethyl)-2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethanamine;7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-1H-indol-2-one;2-(2-methoxyphenyl)-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine;N-[3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]propyl]cyclohexanamine
CID 157287903
4-methoxy-N-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-N-methylbutanamide;6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole;6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)spiro[2H-indole-3,1'-cyclopropane]
CID 159217141
6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;6-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butyl-1-methyl-3,4-dihydro-2H-quinoline;7-tert-butyl-1-methyl-3,4-dihydroquinolin-2-one;7-tert-butyl-1-methylquinolin-2-one;7-tert-butyl-1H-quinolin-2-one;6-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 159495451
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
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-1,3-benzoxazol-2-one
CID 160109251
6-tert-butyl-4H-1,4-benzoxazin-3-one;7-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;6-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butyl-1-methyl-3,4-dihydro-2H-quinoline;7-tert-butyl-1-methyl-3,4-dihydroquinolin-2-one;6-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 160891063
5-tert-butyl-1-methyl-3,4-dihydro-2H-quinoline;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];bis(2,2-dimethylpropane);methane;3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one
CID 161138624
3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)
CID 167554458
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);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one
CID 167609117

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);methane;1-methyl-3,4-dihydroquinolin-2-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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole (CID 158499120) 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);methane;1-methyl-3,4-dihydroquinolin-2-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);methane;1-methyl-3,4-dihydroquinolin-2-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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole is C.C.C.C.C=C1Oc2ccccc2N1C.CC(C)(C)C.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];bis(2,2-dimethylpropane);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole?
The InChIKey is HJRACISQOIYQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H19NO.C10H11NO.C9H9NO.2C5H12.4CH4/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;1-7-10(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,6-7H2,1H3;3-6H,1H2,2H3;2*1-4H3;4*1H4.
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);methane;1-methyl-3,4-dihydroquinolin-2-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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole has a molecular weight of 939.47 g/mol, XLogP of 16.36, 0 rotatable bonds, 1 hydrogen bond donors, and 7 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);methane;1-methyl-3,4-dihydroquinolin-2-one;3-methyl-2-methylidene-1,3-benzoxazole is sourced from PubChem (CID 158499120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).