benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C51H50F2N6O5 — CID 66620555

IUPACbenzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc(C6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C51H50F2N6O5/c1-28(2)44(57-48(61)63-3)47(60)59-34-13-9-33(21-34)45(59)46-55-40-16-12-31(24-42(40)56-46)30-10-14-35-36-15-11-32(23-38(36)51(52,53)37(35)22-30)39-17-18-41(54-39)43-25-50(19-20-50)27-58(43)49(62)64-26-29-7-5-4-6-8-29/h4-8,10-12,14-18,22-24,28,33-34,43-45,54H,9,13,19-21,25-27H2,1-3H3,(H,55,56)(H,57,61)
InChIKeyLXOGEFNXXZAGIX-UHFFFAOYSA-N
MW864.99 g/mol
LogP10.64
Rot. Bonds9

About benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 66620555) has the molecular formula C51H50F2N6O5 and a molecular weight of 864.99 g/mol. Its IUPAC name is benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID66620555
Molecular FormulaC51H50F2N6O5
Molecular Weight864.99 g/mol
Exact Mass864.38
IUPAC Namebenzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc(C6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C51H50F2N6O5/c1-28(2)44(57-48(61)63-3)47(60)59-34-13-9-33(21-34)45(59)46-55-40-16-12-31(24-42(40)56-46)30-10-14-35-36-15-11-32(23-38(36)51(52,53)37(35)22-30)39-17-18-41(54-39)43-25-50(19-20-50)27-58(43)49(62)64-26-29-7-5-4-6-8-29/h4-8,10-12,14-18,22-24,28,33-34,43-45,54H,9,13,19-21,25-27H2,1-3H3,(H,55,56)(H,57,61)
InChIKeyLXOGEFNXXZAGIX-UHFFFAOYSA-N
XLogP10.64
TPSA132.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 510.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 66620555) is benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc(C6CC7(CC7)CN6C(=O)OCc6ccccc6)[nH]5)ccc3-4)cc2[nH]1)C(C)C.
What is the InChIKey of benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is LXOGEFNXXZAGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50F2N6O5/c1-28(2)44(57-48(61)63-3)47(60)59-34-13-9-33(21-34)45(59)46-55-40-16-12-31(24-42(40)56-46)30-10-14-35-36-15-11-32(23-38(36)51(52,53)37(35)22-30)39-17-18-41(54-39)43-25-50(19-20-50)27-58(43)49(62)64-26-29-7-5-4-6-8-29/h4-8,10-12,14-18,22-24,28,33-34,43-45,54H,9,13,19-21,25-27H2,1-3H3,(H,55,56)(H,57,61).
What are the key properties of benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 864.99 g/mol, XLogP of 10.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 66620555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).