2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one

C21H24N2O3 — CID 167886704

IUPAC2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2NC1=O
InChIInChI=1S/C21H24N2O3/c1-21(2)20(24)22-18-8-7-17(13-19(18)26-21)16-5-3-15(4-6-16)14-23-9-11-25-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,24)
InChIKeyVBIGURRYUWRWLW-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.30
Rot. Bonds3

About 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one

2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167886704) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one
PubChem CID167886704
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2NC1=O
InChIInChI=1S/C21H24N2O3/c1-21(2)20(24)22-18-8-7-17(13-19(18)26-21)16-5-3-15(4-6-16)14-23-9-11-25-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,24)
InChIKeyVBIGURRYUWRWLW-UHFFFAOYSA-N
XLogP3.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 136554513
4-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl]morpholine
CID 39233571
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
3-hydroxy-3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indol-2-one
CID 90089302
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 10891323
methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
CID 96536580
7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995064
7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995109
3-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117463545

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one (CID 167886704) is 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one is CC1(C)Oc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2NC1=O.
What is the InChIKey of 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VBIGURRYUWRWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2)20(24)22-18-8-7-17(13-19(18)26-21)16-5-3-15(4-6-16)14-23-9-11-25-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,24).
What are the key properties of 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 352.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167886704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).