methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H37ClFN5O5 — CID 139292892

About methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139292892) has the molecular formula C38H37ClFN5O5 and a molecular weight of 698.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139292892
• Molecular Formula: C38H37ClFN5O5
• Molecular Weight: 698.20 g/mol
• Exact Mass: 697.25
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(Cl)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C38H37ClFN5O5/c1-20(2)34(43-38(47)48-3)36(46)44-12-4-7-29(44)35-41-19-27(42-35)23-15-26(40)33-30-16-24-14-25(39)10-11-28(24)45(30)37(50-32(33)18-23)22-9-8-21-6-5-13-49-31(21)17-22/h8-11,14-20,29,34,37H,4-7,12-13H2,1-3H3,(H,41,42)(H,43,47)/t29-,34-,37?/m0/s1
• InChIKey: QESIQGOGXIKKAN-LDQYRDBOSA-N
• XLogP: 7.80
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.20
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139292892) is methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(Cl)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QESIQGOGXIKKAN-LDQYRDBOSA-N. The full InChI is InChI=1S/C38H37ClFN5O5/c1-20(2)34(43-38(47)48-3)36(46)44-12-4-7-29(44)35-41-19-27(42-35)23-15-26(40)33-30-16-24-14-25(39)10-11-28(24)45(30)37(50-32(33)18-23)22-9-8-21-6-5-13-49-31(21)17-22/h8-11,14-20,29,34,37H,4-7,12-13H2,1-3H3,(H,41,42)(H,43,47)/t29-,34-,37?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 698.20 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139292892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).