4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one

C19H25NO2 — CID 11098584

IUPAC4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one
SMILESCC(C)C1(C(C)C)N=C2c3ccccc3CCC2(C)OC1=O
InChIInChI=1S/C19H25NO2/c1-12(2)19(13(3)4)17(21)22-18(5)11-10-14-8-6-7-9-15(14)16(18)20-19/h6-9,12-13H,10-11H2,1-5H3
InChIKeyUVHNQGYVWYOKRJ-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.79
Rot. Bonds2

About 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one

4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one (PubChem CID 11098584) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one
PubChem CID11098584
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one
SMILESCC(C)C1(C(C)C)N=C2c3ccccc3CCC2(C)OC1=O
InChIInChI=1S/C19H25NO2/c1-12(2)19(13(3)4)17(21)22-18(5)11-10-14-8-6-7-9-15(14)16(18)20-19/h6-9,12-13H,10-11H2,1-5H3
InChIKeyUVHNQGYVWYOKRJ-UHFFFAOYSA-N
XLogP3.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,4aR)-2,4a-dimethyl-3-oxo-5,6-dihydrobenzo[f][1,4]benzoxazin-2-yl]acetonitrile
CID 10967502
(4aS)-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101167779
(2S,4aS)-2-benzyl-4a-methyl-5,6-dihydro-2H-benzo[f][1,4]benzoxazin-3-one
CID 101199102
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
(2R,3'S)-3'-propan-2-ylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 15356461
5,5-dimethyl-2,6-dihydro-1H-4-benzoxonine-3,7-dione
CID 600886
3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
CID 22903646
1-methyl-1-propan-2-yl-3,4-dihydronaphthalen-2-one
CID 170601933
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 162401307
(2R,3aR)-3a-methoxy-2-methyl-4,5-dihydro-3H-benzo[g]indol-2-ol
CID 139039107
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
(10aS)-10a-methyl-1,2,9,10-tetrahydrophenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one?
The IUPAC name of 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one (CID 11098584) is 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one.
What is the SMILES notation for 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one?
The canonical SMILES for 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one is CC(C)C1(C(C)C)N=C2c3ccccc3CCC2(C)OC1=O.
What is the InChIKey of 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one?
The InChIKey is UVHNQGYVWYOKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-12(2)19(13(3)4)17(21)22-18(5)11-10-14-8-6-7-9-15(14)16(18)20-19/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one?
4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one has a molecular weight of 299.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-2,2-di(propan-2-yl)-5,6-dihydrobenzo[f][1,4]benzoxazin-3-one is sourced from PubChem (CID 11098584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).