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

C30H27FN6 — CID 67477029

IUPAC2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole
SMILESFc1cc(-c2ccc3c(ccc4[nH]c([C@@H]5C[C@H]6C[C@H]6N5)nc43)c2)ccc1-c1cnc([C@@H]2CC3C[C@H]3N2)[nH]1
InChIInChI=1S/C30H27FN6/c31-21-8-15(2-5-20(21)27-13-32-29(36-27)25-11-17-9-23(17)33-25)14-1-4-19-16(7-14)3-6-22-28(19)37-30(35-22)26-12-18-10-24(18)34-26/h1-8,13,17-18,23-26,33-34H,9-12H2,(H,32,36)(H,35,37)/t17?,18-,23-,24-,25+,26+/m1/s1
InChIKeyDEVWMJKILQHQFS-HKYUIVAJSA-N
MW490.59 g/mol
LogP5.76
Rot. Bonds4

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

2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole (PubChem CID 67477029) has the molecular formula C30H27FN6 and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole
PubChem CID67477029
Molecular FormulaC30H27FN6
Molecular Weight490.59 g/mol
Exact Mass490.23
IUPAC Name2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole
SMILESFc1cc(-c2ccc3c(ccc4[nH]c([C@@H]5C[C@H]6C[C@H]6N5)nc43)c2)ccc1-c1cnc([C@@H]2CC3C[C@H]3N2)[nH]1
InChIInChI=1S/C30H27FN6/c31-21-8-15(2-5-20(21)27-13-32-29(36-27)25-11-17-9-23(17)33-25)14-1-4-19-16(7-14)3-6-22-28(19)37-30(35-22)26-12-18-10-24(18)34-26/h1-8,13,17-18,23-26,33-34H,9-12H2,(H,32,36)(H,35,37)/t17?,18-,23-,24-,25+,26+/m1/s1
InChIKeyDEVWMJKILQHQFS-HKYUIVAJSA-N
XLogP5.76
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole?
The IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole (CID 67477029) is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole is Fc1cc(-c2ccc3c(ccc4[nH]c([C@@H]5C[C@H]6C[C@H]6N5)nc43)c2)ccc1-c1cnc([C@@H]2CC3C[C@H]3N2)[nH]1.
What is the InChIKey of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole?
The InChIKey is DEVWMJKILQHQFS-HKYUIVAJSA-N. The full InChI is InChI=1S/C30H27FN6/c31-21-8-15(2-5-20(21)27-13-32-29(36-27)25-11-17-9-23(17)33-25)14-1-4-19-16(7-14)3-6-22-28(19)37-30(35-22)26-12-18-10-24(18)34-26/h1-8,13,17-18,23-26,33-34H,9-12H2,(H,32,36)(H,35,37)/t17?,18-,23-,24-,25+,26+/m1/s1.
What are the key properties of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole?
2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole has a molecular weight of 490.59 g/mol, XLogP of 5.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 67477029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).