7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one

C23H21N3O4 — CID 146247964

IUPAC7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESC=CC(=O)N1CC(CN2C(=O)COc3cc(-c4onc5ccccc45)c(C)cc32)C1
InChIInChI=1S/C23H21N3O4/c1-3-21(27)25-10-15(11-25)12-26-19-8-14(2)17(9-20(19)29-13-22(26)28)23-16-6-4-5-7-18(16)24-30-23/h3-9,15H,1,10-13H2,2H3
InChIKeyBCCXYZAGXKXZGQ-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.17
Rot. Bonds4

About 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one

7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 146247964) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID146247964
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESC=CC(=O)N1CC(CN2C(=O)COc3cc(-c4onc5ccccc45)c(C)cc32)C1
InChIInChI=1S/C23H21N3O4/c1-3-21(27)25-10-15(11-25)12-26-19-8-14(2)17(9-20(19)29-13-22(26)28)23-16-6-4-5-7-18(16)24-30-23/h3-9,15H,1,10-13H2,2H3
InChIKeyBCCXYZAGXKXZGQ-UHFFFAOYSA-N
XLogP3.17
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-ethenyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one;5-[(Z)-pent-2-enyl]-1H-pyrazole
CID 153362379
tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242382
[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242623
6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
CID 146247939
7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
CID 146242640
3-[[1-(4-oxochromene-2-carbonyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 119105352
6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146242467
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790
6-(cyclopropylmethyl)-2-methyl-3H-pyrimido[5,4-g][1,4]benzoxazine-4,7-dione
CID 156537242
3-[[1-(3-methylbenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274940
4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 27262278
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191

Frequently Asked Questions

What is the IUPAC name of 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one (CID 146247964) is 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one is C=CC(=O)N1CC(CN2C(=O)COc3cc(-c4onc5ccccc45)c(C)cc32)C1.
What is the InChIKey of 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is BCCXYZAGXKXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-3-21(27)25-10-15(11-25)12-26-19-8-14(2)17(9-20(19)29-13-22(26)28)23-16-6-4-5-7-18(16)24-30-23/h3-9,15H,1,10-13H2,2H3.
What are the key properties of 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one?
7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 403.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 146247964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).