5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide

C35H25F2N3O4 — CID 89434260

IUPAC5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCCC3=O)c(-c3ccc4c(c3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C35H25F2N3O4/c1-38-35(42)33-25-15-22(20-9-12-30-24(14-20)28-16-23-26(37)4-2-5-27(23)40(28)18-43-30)29(39-13-3-6-32(39)41)17-31(25)44-34(33)19-7-10-21(36)11-8-19/h2,4-5,7-12,14-17H,3,6,13,18H2,1H3,(H,38,42)
InChIKeyXHVYHICUIZMFFW-UHFFFAOYSA-N
MW589.60 g/mol
LogP7.50
Rot. Bonds4

About 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide

5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide (PubChem CID 89434260) has the molecular formula C35H25F2N3O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
PubChem CID89434260
Molecular FormulaC35H25F2N3O4
Molecular Weight589.60 g/mol
Exact Mass589.18
IUPAC Name5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCCC3=O)c(-c3ccc4c(c3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C35H25F2N3O4/c1-38-35(42)33-25-15-22(20-9-12-30-24(14-20)28-16-23-26(37)4-2-5-27(23)40(28)18-43-30)29(39-13-3-6-32(39)41)17-31(25)44-34(33)19-7-10-21(36)11-8-19/h2,4-5,7-12,14-17H,3,6,13,18H2,1H3,(H,38,42)
InChIKeyXHVYHICUIZMFFW-UHFFFAOYSA-N
XLogP7.50
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide (CID 89434260) is 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCCC3=O)c(-c3ccc4c(c3)-c3cc5c(F)cccc5n3CO4)cc12.
What is the InChIKey of 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
The InChIKey is XHVYHICUIZMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F2N3O4/c1-38-35(42)33-25-15-22(20-9-12-30-24(14-20)28-16-23-26(37)4-2-5-27(23)40(28)18-43-30)29(39-13-3-6-32(39)41)17-31(25)44-34(33)19-7-10-21(36)11-8-19/h2,4-5,7-12,14-17H,3,6,13,18H2,1H3,(H,38,42).
What are the key properties of 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide?
5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89434260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).