methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C42H43F2N7O4 — CID 86708772

IUPACmethyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]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)C1CCOCC1
InChIInChI=1S/C42H43F2N7O4/c1-54-41(53)50-36(22-12-15-55-16-13-22)40(52)51-27-8-4-26(17-27)37(51)39-47-32-11-7-24(20-34(32)48-39)23-5-9-28-29-10-6-25(19-31(29)42(43,44)30(28)18-23)35-21-46-38(49-35)33-3-2-14-45-33/h5-7,9-11,18-22,26-27,33,36-37,45H,2-4,8,12-17H2,1H3,(H,46,49)(H,47,48)(H,50,53)/t26-,27-,33+,36+,37+/m1/s1
InChIKeyIQCKJTHMDDYTFV-CLNSCQQSSA-N
MW747.85 g/mol
LogP7.37
Rot. Bonds7

About methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 86708772) has the molecular formula C42H43F2N7O4 and a molecular weight of 747.85 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID86708772
Molecular FormulaC42H43F2N7O4
Molecular Weight747.85 g/mol
Exact Mass747.33
IUPAC Namemethyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]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)C1CCOCC1
InChIInChI=1S/C42H43F2N7O4/c1-54-41(53)50-36(22-12-15-55-16-13-22)40(52)51-27-8-4-26(17-27)37(51)39-47-32-11-7-24(20-34(32)48-39)23-5-9-28-29-10-6-25(19-31(29)42(43,44)30(28)18-23)35-21-46-38(49-35)33-3-2-14-45-33/h5-7,9-11,18-22,26-27,33,36-37,45H,2-4,8,12-17H2,1H3,(H,46,49)(H,47,48)(H,50,53)/t26-,27-,33+,36+,37+/m1/s1
InChIKeyIQCKJTHMDDYTFV-CLNSCQQSSA-N
XLogP7.37
TPSA137.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
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methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
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methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893797
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoro-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
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CID 53389570
methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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CID 53391312
methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53391403

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 86708772) is methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]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)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is IQCKJTHMDDYTFV-CLNSCQQSSA-N. The full InChI is InChI=1S/C42H43F2N7O4/c1-54-41(53)50-36(22-12-15-55-16-13-22)40(52)51-27-8-4-26(17-27)37(51)39-47-32-11-7-24(20-34(32)48-39)23-5-9-28-29-10-6-25(19-31(29)42(43,44)30(28)18-23)35-21-46-38(49-35)33-3-2-14-45-33/h5-7,9-11,18-22,26-27,33,36-37,45H,2-4,8,12-17H2,1H3,(H,46,49)(H,47,48)(H,50,53)/t26-,27-,33+,36+,37+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 747.85 g/mol, XLogP of 7.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,3S,4R)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 86708772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).