N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide

C25H26N2O3 — CID 102337309

IUPACN-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide
SMILESCOc1ccc2cc3c(cc2c1)CN(C(C(=O)NC(C)(C)C)c1ccccc1)C3=O
InChIInChI=1S/C25H26N2O3/c1-25(2,3)26-23(28)22(16-8-6-5-7-9-16)27-15-19-12-18-13-20(30-4)11-10-17(18)14-21(19)24(27)29/h5-14,22H,15H2,1-4H3,(H,26,28)
InChIKeyNQJOUGSGXRTOAT-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.46
Rot. Bonds4

About N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide

N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide (PubChem CID 102337309) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide
PubChem CID102337309
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC NameN-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide
SMILESCOc1ccc2cc3c(cc2c1)CN(C(C(=O)NC(C)(C)C)c1ccccc1)C3=O
InChIInChI=1S/C25H26N2O3/c1-25(2,3)26-23(28)22(16-8-6-5-7-9-16)27-15-19-12-18-13-20(30-4)11-10-17(18)14-21(19)24(27)29/h5-14,22H,15H2,1-4H3,(H,26,28)
InChIKeyNQJOUGSGXRTOAT-UHFFFAOYSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide?
The IUPAC name of N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide (CID 102337309) is N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide.
What is the SMILES notation for N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide?
The canonical SMILES for N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide is COc1ccc2cc3c(cc2c1)CN(C(C(=O)NC(C)(C)C)c1ccccc1)C3=O.
What is the InChIKey of N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide?
The InChIKey is NQJOUGSGXRTOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-25(2,3)26-23(28)22(16-8-6-5-7-9-16)27-15-19-12-18-13-20(30-4)11-10-17(18)14-21(19)24(27)29/h5-14,22H,15H2,1-4H3,(H,26,28).
What are the key properties of N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide?
N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide has a molecular weight of 402.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(6-methoxy-1-oxo-3H-benzo[f]isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 102337309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).