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

C25H28FN3O4 — CID 67136922

IUPAC1-(7-tert-butyl-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)c2ocnc2c1
InChIInChI=1S/C25H28FN3O4/c1-6-31-19-10-15-11-29(24(27)20(15)21(26)23(19)32-7-2)12-18(30)14-8-16(25(3,4)5)22-17(9-14)28-13-33-22/h8-10,13,27H,6-7,11-12H2,1-5H3/b27-24-
InChIKeyGRPFMUKVXBVFJE-PNHLSOANSA-N
MW453.51 g/mol
LogP5.09
Rot. Bonds7

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

1-(7-tert-butyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67136922) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-(7-tert-butyl-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-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID67136922
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-(7-tert-butyl-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)c2ocnc2c1
InChIInChI=1S/C25H28FN3O4/c1-6-31-19-10-15-11-29(24(27)20(15)21(26)23(19)32-7-2)12-18(30)14-8-16(25(3,4)5)22-17(9-14)28-13-33-22/h8-10,13,27H,6-7,11-12H2,1-5H3/b27-24-
InChIKeyGRPFMUKVXBVFJE-PNHLSOANSA-N
XLogP5.09
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-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-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67136922) is 1-(7-tert-butyl-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-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-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)c2ocnc2c1.
What is the InChIKey of 1-(7-tert-butyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is GRPFMUKVXBVFJE-PNHLSOANSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-6-31-19-10-15-11-29(24(27)20(15)21(26)23(19)32-7-2)12-18(30)14-8-16(25(3,4)5)22-17(9-14)28-13-33-22/h8-10,13,27H,6-7,11-12H2,1-5H3/b27-24-.
What are the key properties of 1-(7-tert-butyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-(7-tert-butyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 453.51 g/mol, XLogP of 5.09, 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-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67136922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).