5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C35H29F2N3O7S — CID 71543623

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

5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71543623) has the molecular formula C35H29F2N3O7S and a molecular weight of 673.69 g/mol. Its IUPAC name is 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 71543623
• Molecular Formula: C35H29F2N3O7S
• Molecular Weight: 673.69 g/mol
• Exact Mass: 673.17
• IUPAC Name: 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5c(F)cccc5n3C(CO)(CO)O4)cc12
• InChI: InChI=1S/C35H29F2N3O7S/c1-38-34(43)32-25-14-22(28(39(2)48(3,44)45)16-31(25)46-33(32)19-7-10-21(36)11-8-19)20-9-12-30-24(13-20)29-15-23-26(37)5-4-6-27(23)40(29)35(17-41,18-42)47-30/h4-16,41-42H,17-18H2,1-3H3,(H,38,43)
• InChIKey: VVTPROFCXWYSDO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71543623) is 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5c(F)cccc5n3C(CO)(CO)O4)cc12.

What is the InChIKey of 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is VVTPROFCXWYSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N3O7S/c1-38-34(43)32-25-14-22(28(39(2)48(3,44)45)16-31(25)46-33(32)19-7-10-21(36)11-8-19)20-9-12-30-24(13-20)29-15-23-26(37)5-4-6-27(23)40(29)35(17-41,18-42)47-30/h4-16,41-42H,17-18H2,1-3H3,(H,38,43).

What are the key properties of 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 673.69 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).