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

C40H41F2N7O4 — CID 67682674

IUPACmethyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C40H41F2N7O4/c1-20(52-2)34(48-39(51)53-3)38(50)49-25-10-6-24(15-25)35(49)37-45-30-13-9-22(18-32(30)46-37)21-7-11-26-27-12-8-23(17-29(27)40(41,42)28(26)16-21)33-19-44-36(47-33)31-5-4-14-43-31/h7-9,11-13,16-20,24-25,31,34-35,43H,4-6,10,14-15H2,1-3H3,(H,44,47)(H,45,46)(H,48,51)/t20-,24+,25-,31+,34+,35+/m1/s1
InChIKeyQFRQXDVIWRJQRS-XDTGIXTOSA-N
MW721.81 g/mol
LogP6.98
Rot. Bonds8

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

methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 67682674) has the molecular formula C40H41F2N7O4 and a molecular weight of 721.81 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID67682674
Molecular FormulaC40H41F2N7O4
Molecular Weight721.81 g/mol
Exact Mass721.32
IUPAC Namemethyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C40H41F2N7O4/c1-20(52-2)34(48-39(51)53-3)38(50)49-25-10-6-24(15-25)35(49)37-45-30-13-9-22(18-32(30)46-37)21-7-11-26-27-12-8-23(17-29(27)40(41,42)28(26)16-21)33-19-44-36(47-33)31-5-4-14-43-31/h7-9,11-13,16-20,24-25,31,34-35,43H,4-6,10,14-15H2,1-3H3,(H,44,47)(H,45,46)(H,48,51)/t20-,24+,25-,31+,34+,35+/m1/s1
InChIKeyQFRQXDVIWRJQRS-XDTGIXTOSA-N
XLogP6.98
TPSA137.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 67682674) is methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is QFRQXDVIWRJQRS-XDTGIXTOSA-N. The full InChI is InChI=1S/C40H41F2N7O4/c1-20(52-2)34(48-39(51)53-3)38(50)49-25-10-6-24(15-25)35(49)37-45-30-13-9-22(18-32(30)46-37)21-7-11-26-27-12-8-23(17-29(27)40(41,42)28(26)16-21)33-19-44-36(47-33)31-5-4-14-43-31/h7-9,11-13,16-20,24-25,31,34-35,43H,4-6,10,14-15H2,1-3H3,(H,44,47)(H,45,46)(H,48,51)/t20-,24+,25-,31+,34+,35+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 721.81 g/mol, XLogP of 6.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).