methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

C37H42ClFN6O4S — CID 126513153

About methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 126513153) has the molecular formula C37H42ClFN6O4S and a molecular weight of 721.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 126513153
• Molecular Formula: C37H42ClFN6O4S
• Molecular Weight: 721.30 g/mol
• Exact Mass: 720.27
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(CC(C)(C)C)s2)n2c-3cc3cc(Cl)ccc32)[nH]1
• InChI: InChI=1S/C37H42ClFN6O4S/c1-19(2)32(43-36(47)48-6)34(46)44-11-7-8-26(44)33-41-17-24(42-33)20-13-23(39)31-27-14-21-12-22(38)9-10-25(21)45(27)35(49-28(31)15-20)29-18-40-30(50-29)16-37(3,4)5/h9-10,12-15,17-19,26,32,34-35,46H,7-8,11,16H2,1-6H3,(H,41,42)(H,43,47)/t26-,32-,34?,35?/m0/s1
• InChIKey: WLYQGIKDZPRENP-WRFLNNMQSA-N
• XLogP: 8.31
• TPSA: 117.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.30
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 126513153) is methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(CC(C)(C)C)s2)n2c-3cc3cc(Cl)ccc32)[nH]1.

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

The InChIKey is WLYQGIKDZPRENP-WRFLNNMQSA-N. The full InChI is InChI=1S/C37H42ClFN6O4S/c1-19(2)32(43-36(47)48-6)34(46)44-11-7-8-26(44)33-41-17-24(42-33)20-13-23(39)31-27-14-21-12-22(38)9-10-25(21)45(27)35(49-28(31)15-20)29-18-40-30(50-29)16-37(3,4)5/h9-10,12-15,17-19,26,32,34-35,46H,7-8,11,16H2,1-6H3,(H,41,42)(H,43,47)/t26-,32-,34?,35?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 721.30 g/mol, XLogP of 8.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 126513153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).