6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one

C26H23ClN2O4 — CID 146247939

IUPAC6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
SMILESC=CC(=O)N1CC(C(C)N2C(=O)COc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C26H23ClN2O4/c1-3-25(31)28-12-17(13-28)15(2)29-23-11-22(27)21(10-24(23)33-14-26(29)32)20-9-18(30)8-16-6-4-5-7-19(16)20/h3-11,15,17,30H,1,12-14H2,2H3
InChIKeyYAJSXTZASCOWCT-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.62
Rot. Bonds4

About 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one

6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 146247939) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID146247939
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
SMILESC=CC(=O)N1CC(C(C)N2C(=O)COc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C26H23ClN2O4/c1-3-25(31)28-12-17(13-28)15(2)29-23-11-22(27)21(10-24(23)33-14-26(29)32)20-9-18(30)8-16-6-4-5-7-19(16)20/h3-11,15,17,30H,1,12-14H2,2H3
InChIKeyYAJSXTZASCOWCT-UHFFFAOYSA-N
XLogP4.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816491
7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817709
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817715
5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-indazol-3-one
CID 134413106
[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
1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280404
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242332
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride
CID 163512901

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one (CID 146247939) is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one is C=CC(=O)N1CC(C(C)N2C(=O)COc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is YAJSXTZASCOWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-3-25(31)28-12-17(13-28)15(2)29-23-11-22(27)21(10-24(23)33-14-26(29)32)20-9-18(30)8-16-6-4-5-7-19(16)20/h3-11,15,17,30H,1,12-14H2,2H3.
What are the key properties of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one?
6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 462.93 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 146247939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).