1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone

C26H32FN3O4 — CID 67138398

IUPAC1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C
InChIInChI=1S/C26H32FN3O4/c1-7-33-20-12-16-13-30(25(28)21(16)22(27)24(20)32-6)14-19(31)15-10-17(26(2,3)4)23-18(11-15)29(5)8-9-34-23/h10-12,28H,7-9,13-14H2,1-6H3/b28-25-
InChIKeyUPEMDXWWRWIJDU-FVDSYPCUSA-N
MW469.56 g/mol
LogP4.38
Rot. Bonds6

About 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone

1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone (PubChem CID 67138398) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone
PubChem CID67138398
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C
InChIInChI=1S/C26H32FN3O4/c1-7-33-20-12-16-13-30(25(28)21(16)22(27)24(20)32-6)14-19(31)15-10-17(26(2,3)4)23-18(11-15)29(5)8-9-34-23/h10-12,28H,7-9,13-14H2,1-6H3/b28-25-
InChIKeyUPEMDXWWRWIJDU-FVDSYPCUSA-N
XLogP4.38
TPSA75.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone with MolForge

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Related Compounds

2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 67137991
3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
CID 69458927
1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67137295
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 11249717
2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone
CID 143227171
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride
CID 87283738
1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67136515
1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138832
1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67139117
1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 69460662
4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
CID 67137280

Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone (CID 67138398) is 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C.
What is the InChIKey of 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone?
The InChIKey is UPEMDXWWRWIJDU-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-7-33-20-12-16-13-30(25(28)21(16)22(27)24(20)32-6)14-19(31)15-10-17(26(2,3)4)23-18(11-15)29(5)8-9-34-23/h10-12,28H,7-9,13-14H2,1-6H3/b28-25-.
What are the key properties of 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone?
1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone has a molecular weight of 469.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(6-ethoxy-4-fluoro-3-imino-5-methoxy-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67138398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).