methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C48H64ClFN8O4 — CID 123259384

About methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123259384) has the molecular formula C48H64ClFN8O4 and a molecular weight of 871.54 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123259384
• Molecular Formula: C48H64ClFN8O4
• Molecular Weight: 871.54 g/mol
• Exact Mass: 870.47
• IUPAC Name: methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(CN1CCCC1c1ncc(C2=CC3=C(c4c(Cl)c5cc(-c6cnc(C7CCCN7C(O)C(C)C(C)C)[nH]6)ccc5n4C(C4CCCCC4)O3)C(F)C2)[nH]1)C(C)C
• InChI: InChI=1S/C48H64ClFN8O4/c1-26(2)28(5)46(59)57-19-11-15-39(57)45-52-23-34(53-45)30-16-17-37-32(20-30)42(49)43-41-33(50)21-31(22-40(41)62-47(58(37)43)29-12-8-7-9-13-29)35-24-51-44(54-35)38-14-10-18-56(38)25-36(27(3)4)55-48(60)61-6/h16-17,20,22-24,26-29,33,36,38-39,46-47,59H,7-15,18-19,21,25H2,1-6H3,(H,51,54)(H,52,53)(H,55,60)
• InChIKey: HCQJOYJUDJBSRG-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 136.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.54
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 123259384) is methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(CN1CCCC1c1ncc(C2=CC3=C(c4c(Cl)c5cc(-c6cnc(C7CCCN7C(O)C(C)C(C)C)[nH]6)ccc5n4C(C4CCCCC4)O3)C(F)C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is HCQJOYJUDJBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64ClFN8O4/c1-26(2)28(5)46(59)57-19-11-15-39(57)45-52-23-34(53-45)30-16-17-37-32(20-30)42(49)43-41-33(50)21-31(22-40(41)62-47(58(37)43)29-12-8-7-9-13-29)35-24-51-44(54-35)38-14-10-18-56(38)25-36(27(3)4)55-48(60)61-6/h16-17,20,22-24,26-29,33,36,38-39,46-47,59H,7-15,18-19,21,25H2,1-6H3,(H,51,54)(H,52,53)(H,55,60).

What are the key properties of methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 871.54 g/mol, XLogP of 10.32, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[12-chloro-6-cyclohexyl-1-fluoro-10-[2-[1-(1-hydroxy-2,3-dimethylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123259384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).