[2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate

C42H37F2N7O3 — CID 155068508

IUPAC[2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate
SMILESNC(=O)OC(C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6)[nH]5)ccc3-4)cc2[nH]1)c1ccccc1
InChIInChI=1S/C42H37F2N7O3/c43-42(44)30-18-23(9-13-28(30)29-14-10-25(19-31(29)42)35-21-47-38(50-35)33-7-4-16-46-33)24-11-15-32-34(20-24)49-39(48-32)36-26-8-12-27(17-26)51(36)40(52)37(54-41(45)53)22-5-2-1-3-6-22/h1-3,5-6,9-11,13-15,18-21,26-27,33,36-37,46H,4,7-8,12,16-17H2,(H2,45,53)(H,47,50)(H,48,49)/t26-,27-,33?,36+,37?/m1/s1
InChIKeyITXQHAZAXBOODM-YLVMABSPSA-N
MW725.80 g/mol
LogP8.05
Rot. Bonds7

About [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate

[2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate (PubChem CID 155068508) has the molecular formula C42H37F2N7O3 and a molecular weight of 725.80 g/mol. Its IUPAC name is [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate.

Molecular Properties

Compound Name[2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate
PubChem CID155068508
Molecular FormulaC42H37F2N7O3
Molecular Weight725.80 g/mol
Exact Mass725.29
IUPAC Name[2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate
SMILESNC(=O)OC(C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6)[nH]5)ccc3-4)cc2[nH]1)c1ccccc1
InChIInChI=1S/C42H37F2N7O3/c43-42(44)30-18-23(9-13-28(30)29-14-10-25(19-31(29)42)35-21-47-38(50-35)33-7-4-16-46-33)24-11-15-32-34(20-24)49-39(48-32)36-26-8-12-27(17-26)51(36)40(52)37(54-41(45)53)22-5-2-1-3-6-22/h1-3,5-6,9-11,13-15,18-21,26-27,33,36-37,46H,4,7-8,12,16-17H2,(H2,45,53)(H,47,50)(H,48,49)/t26-,27-,33?,36+,37?/m1/s1
InChIKeyITXQHAZAXBOODM-YLVMABSPSA-N
XLogP8.05
TPSA142.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate?
The IUPAC name of [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate (CID 155068508) is [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate.
What is the SMILES notation for [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate?
The canonical SMILES for [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate is NC(=O)OC(C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCN6)[nH]5)ccc3-4)cc2[nH]1)c1ccccc1.
What is the InChIKey of [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate?
The InChIKey is ITXQHAZAXBOODM-YLVMABSPSA-N. The full InChI is InChI=1S/C42H37F2N7O3/c43-42(44)30-18-23(9-13-28(30)29-14-10-25(19-31(29)42)35-21-47-38(50-35)33-7-4-16-46-33)24-11-15-32-34(20-24)49-39(48-32)36-26-8-12-27(17-26)51(36)40(52)37(54-41(45)53)22-5-2-1-3-6-22/h1-3,5-6,9-11,13-15,18-21,26-27,33,36-37,46H,4,7-8,12,16-17H2,(H2,45,53)(H,47,50)(H,48,49)/t26-,27-,33?,36+,37?/m1/s1.
What are the key properties of [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate?
[2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate has a molecular weight of 725.80 g/mol, XLogP of 8.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl] carbamate is sourced from PubChem (CID 155068508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).