benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C43H41FN6O4 — CID 70986025

IUPACbenzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)nc54)c3)cc2F)[nH]1
InChIInChI=1S/C43H41FN6O4/c1-43(2,3)54-42(52)50-35-18-27(35)19-36(50)39-45-21-33(47-39)30-13-10-25(16-31(30)44)24-9-12-29-26(15-24)11-14-32-38(29)48-40(46-32)37-20-28-17-34(28)49(37)41(51)53-22-23-7-5-4-6-8-23/h4-16,21,27-28,34-37H,17-20,22H2,1-3H3,(H,45,47)(H,46,48)/t27?,28-,34-,35-,36+,37+/m1/s1
InChIKeyUSBLHCLTIUPZEM-ORNASZSFSA-N
MW724.84 g/mol
LogP9.45
Rot. Bonds6

About benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 70986025) has the molecular formula C43H41FN6O4 and a molecular weight of 724.84 g/mol. Its IUPAC name is benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID70986025
Molecular FormulaC43H41FN6O4
Molecular Weight724.84 g/mol
Exact Mass724.32
IUPAC Namebenzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)nc54)c3)cc2F)[nH]1
InChIInChI=1S/C43H41FN6O4/c1-43(2,3)54-42(52)50-35-18-27(35)19-36(50)39-45-21-33(47-39)30-13-10-25(16-31(30)44)24-9-12-29-26(15-24)11-14-32-38(29)48-40(46-32)37-20-28-17-34(28)49(37)41(51)53-22-23-7-5-4-6-8-23/h4-16,21,27-28,34-37H,17-20,22H2,1-3H3,(H,45,47)(H,46,48)/t27?,28-,34-,35-,36+,37+/m1/s1
InChIKeyUSBLHCLTIUPZEM-ORNASZSFSA-N
XLogP9.45
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 70986025) is benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)nc54)c3)cc2F)[nH]1.
What is the InChIKey of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is USBLHCLTIUPZEM-ORNASZSFSA-N. The full InChI is InChI=1S/C43H41FN6O4/c1-43(2,3)54-42(52)50-35-18-27(35)19-36(50)39-45-21-33(47-39)30-13-10-25(16-31(30)44)24-9-12-29-26(15-24)11-14-32-38(29)48-40(46-32)37-20-28-17-34(28)49(37)41(51)53-22-23-7-5-4-6-8-23/h4-16,21,27-28,34-37H,17-20,22H2,1-3H3,(H,45,47)(H,46,48)/t27?,28-,34-,35-,36+,37+/m1/s1.
What are the key properties of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 724.84 g/mol, XLogP of 9.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 70986025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).