methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H54FN9O5S — CID 123303414

About methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123303414) has the molecular formula C48H54FN9O5S and a molecular weight of 888.08 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123303414
• Molecular Formula: C48H54FN9O5S
• Molecular Weight: 888.08 g/mol
• Exact Mass: 887.40
• IUPAC Name: methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(CC4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)CC(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
• InChI: InChI=1S/C48H54FN9O5S/c1-25(2)16-41(59)56-14-6-8-35(56)44-52-23-33(54-44)29-19-31(49)42-37-20-30-18-28(12-13-34(30)58(37)47(63-38(42)21-29)39-24-50-40(64-39)17-27-10-11-27)32-22-51-45(53-32)36-9-7-15-57(36)46(60)43(26(3)4)55-48(61)62-5/h12-13,18-27,35-36,43,47H,6-11,14-17H2,1-5H3,(H,51,53)(H,52,54)(H,55,61)
• InChIKey: HZTRDBMCWKQCDV-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 163.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123303414) is methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(CC4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)CC(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HZTRDBMCWKQCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN9O5S/c1-25(2)16-41(59)56-14-6-8-35(56)44-52-23-33(54-44)29-19-31(49)42-37-20-30-18-28(12-13-34(30)58(37)47(63-38(42)21-29)39-24-50-40(64-39)17-27-10-11-27)32-22-51-45(53-32)36-9-7-15-57(36)46(60)43(26(3)4)55-48(61)62-5/h12-13,18-27,35-36,43,47H,6-11,14-17H2,1-5H3,(H,51,53)(H,52,54)(H,55,61).

What are the key properties of methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 888.08 g/mol, XLogP of 9.33, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123303414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).