1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C26H30FN3O4 — CID 67138836

IUPAC1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2oc(C)nc2c1
InChIInChI=1S/C26H30FN3O4/c1-7-32-20-11-16-12-30(25(28)21(16)22(27)24(20)33-8-2)13-19(31)15-9-17(26(4,5)6)23-18(10-15)29-14(3)34-23/h9-11,28H,7-8,12-13H2,1-6H3/b28-25-
InChIKeyLRQFTKBRJHNKSU-FVDSYPCUSA-N
MW467.54 g/mol
LogP5.39
Rot. Bonds7

About 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67138836) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID67138836
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2oc(C)nc2c1
InChIInChI=1S/C26H30FN3O4/c1-7-32-20-11-16-12-30(25(28)21(16)22(27)24(20)33-8-2)13-19(31)15-9-17(26(4,5)6)23-18(10-15)29-14(3)34-23/h9-11,28H,7-8,12-13H2,1-6H3/b28-25-
InChIKeyLRQFTKBRJHNKSU-FVDSYPCUSA-N
XLogP5.39
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67138836) is 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2oc(C)nc2c1.
What is the InChIKey of 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is LRQFTKBRJHNKSU-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-7-32-20-11-16-12-30(25(28)21(16)22(27)24(20)33-8-2)13-19(31)15-9-17(26(4,5)6)23-18(10-15)29-14(3)34-23/h9-11,28H,7-8,12-13H2,1-6H3/b28-25-.
What are the key properties of 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 467.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67138836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).