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

C38H33FN6O2 — CID 70986000

IUPACbenzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6)[nH]5)c(F)c4)ccc32)[nH]1
InChIInChI=1S/C38H33FN6O2/c39-28-13-22(7-10-27(28)32-18-40-36(43-32)31-15-24-14-30(24)41-31)21-6-9-26-23(12-21)8-11-29-35(26)44-37(42-29)34-17-25-16-33(25)45(34)38(46)47-19-20-4-2-1-3-5-20/h1-13,18,24-25,30-31,33-34,41H,14-17,19H2,(H,40,43)(H,42,44)/t24?,25-,30-,31+,33?,34+/m1/s1
InChIKeyFRKYRUUUGOMDPA-WHSJBDFESA-N
MW624.72 g/mol
LogP7.81
Rot. Bonds6

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

benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 70986000) has the molecular formula C38H33FN6O2 and a molecular weight of 624.72 g/mol. Its IUPAC name is benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID70986000
Molecular FormulaC38H33FN6O2
Molecular Weight624.72 g/mol
Exact Mass624.26
IUPAC Namebenzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6)[nH]5)c(F)c4)ccc32)[nH]1
InChIInChI=1S/C38H33FN6O2/c39-28-13-22(7-10-27(28)32-18-40-36(43-32)31-15-24-14-30(24)41-31)21-6-9-26-23(12-21)8-11-29-35(26)44-37(42-29)34-17-25-16-33(25)45(34)38(46)47-19-20-4-2-1-3-5-20/h1-13,18,24-25,30-31,33-34,41H,14-17,19H2,(H,40,43)(H,42,44)/t24?,25-,30-,31+,33?,34+/m1/s1
InChIKeyFRKYRUUUGOMDPA-WHSJBDFESA-N
XLogP7.81
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-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 (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 70986000) is benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is O=C(OCc1ccccc1)N1C2C[C@@H]2C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6)[nH]5)c(F)c4)ccc32)[nH]1.
What is the InChIKey of benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FRKYRUUUGOMDPA-WHSJBDFESA-N. The full InChI is InChI=1S/C38H33FN6O2/c39-28-13-22(7-10-27(28)32-18-40-36(43-32)31-15-24-14-30(24)41-31)21-6-9-26-23(12-21)8-11-29-35(26)44-37(42-29)34-17-25-16-33(25)45(34)38(46)47-19-20-4-2-1-3-5-20/h1-13,18,24-25,30-31,33-34,41H,14-17,19H2,(H,40,43)(H,42,44)/t24?,25-,30-,31+,33?,34+/m1/s1.
What are the key properties of benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 624.72 g/mol, XLogP of 7.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 70986000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).