2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one

C22H23N3O6 — CID 1450875

IUPAC2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H23N3O6/c1-22(2)21(27)24(14-15-3-6-17(7-4-15)25(28)29)18-13-16(5-8-19(18)31-22)20(26)23-9-11-30-12-10-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWGIVGQYJZXIZTL-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.77
Rot. Bonds4

About 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one

2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 1450875) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID1450875
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H23N3O6/c1-22(2)21(27)24(14-15-3-6-17(7-4-15)25(28)29)18-13-16(5-8-19(18)31-22)20(26)23-9-11-30-12-10-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWGIVGQYJZXIZTL-UHFFFAOYSA-N
XLogP2.77
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6-(morpholine-4-carbonyl)-4-(2-phenylethyl)-1,4-benzoxazin-3-one
CID 1450878
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
CID 23742355
6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 28816091
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1450899
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 1450898
N-hydroxy-2,2-dimethyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazine-6-carboxamide
CID 126645915
N-[3-(morpholine-4-carbonyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 42628397
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92906407
6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4076839
(4R)-6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720780

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one (CID 1450875) is 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is WGIVGQYJZXIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-22(2)21(27)24(14-15-3-6-17(7-4-15)25(28)29)18-13-16(5-8-19(18)31-22)20(26)23-9-11-30-12-10-23/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 425.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).