methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C43H45FN8O5S — CID 123334778

About methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123334778) has the molecular formula C43H45FN8O5S and a molecular weight of 804.95 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123334778
• Molecular Formula: C43H45FN8O5S
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.32
• IUPAC Name: methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C)s3)Oc3cc(-c4cnc(C5CCCN5)[nH]4)cc(F)c3-2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C43H45FN8O5S/c1-23-7-10-36(58-23)42-52-32-9-8-25(30-21-47-40(49-30)33-6-4-14-51(33)41(53)38(50-43(54)55-2)24-11-15-56-16-12-24)17-27(32)19-34(52)37-28(44)18-26(20-35(37)57-42)31-22-46-39(48-31)29-5-3-13-45-29/h7-10,17-22,24,29,33,38,42,45H,3-6,11-16H2,1-2H3,(H,46,48)(H,47,49)(H,50,54)
• InChIKey: FRZMFTNTQHVQRS-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123334778) is methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C)s3)Oc3cc(-c4cnc(C5CCCN5)[nH]4)cc(F)c3-2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is FRZMFTNTQHVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN8O5S/c1-23-7-10-36(58-23)42-52-32-9-8-25(30-21-47-40(49-30)33-6-4-14-51(33)41(53)38(50-43(54)55-2)24-11-15-56-16-12-24)17-27(32)19-34(52)37-28(44)18-26(20-35(37)57-42)31-22-46-39(48-31)29-5-3-13-45-29/h7-10,17-22,24,29,33,38,42,45H,3-6,11-16H2,1-2H3,(H,46,48)(H,47,49)(H,50,54).

What are the key properties of methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 804.95 g/mol, XLogP of 7.78, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[1-fluoro-6-(5-methylthiophen-2-yl)-3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123334778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).