methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H45F2N5O3 — CID 59610387

IUPACmethyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-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(-c5ccc([C@H]6CCC7(CC7)C6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C44H45F2N5O3/c1-23(2)38(50-42(53)54-3)41(52)51-29-8-4-27(18-29)39(51)40-48-36-11-7-25(21-37(36)49-40)24-5-9-30-31-10-6-26(20-33(31)44(45,46)32(30)19-24)34-12-13-35(47-34)28-14-15-43(22-28)16-17-43/h5-7,9-13,19-21,23,27-29,38-39,47H,4,8,14-18,22H2,1-3H3,(H,48,49)(H,50,53)/t27-,28+,29-,38-,39+/m1/s1
InChIKeyWBHPQCVLLFVLBI-MTCYRAJMSA-N
MW729.87 g/mol
LogP9.83
Rot. Bonds7

About methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610387) has the molecular formula C44H45F2N5O3 and a molecular weight of 729.87 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59610387
Molecular FormulaC44H45F2N5O3
Molecular Weight729.87 g/mol
Exact Mass729.35
IUPAC Namemethyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-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(-c5ccc([C@H]6CCC7(CC7)C6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C44H45F2N5O3/c1-23(2)38(50-42(53)54-3)41(52)51-29-8-4-27(18-29)39(51)40-48-36-11-7-25(21-37(36)49-40)24-5-9-30-31-10-6-26(20-33(31)44(45,46)32(30)19-24)34-12-13-35(47-34)28-14-15-43(22-28)16-17-43/h5-7,9-13,19-21,23,27-29,38-39,47H,4,8,14-18,22H2,1-3H3,(H,48,49)(H,50,53)/t27-,28+,29-,38-,39+/m1/s1
InChIKeyWBHPQCVLLFVLBI-MTCYRAJMSA-N
XLogP9.83
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610387) is methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-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(-c5ccc([C@H]6CCC7(CC7)C6)[nH]5)ccc3-4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WBHPQCVLLFVLBI-MTCYRAJMSA-N. The full InChI is InChI=1S/C44H45F2N5O3/c1-23(2)38(50-42(53)54-3)41(52)51-29-8-4-27(18-29)39(51)40-48-36-11-7-25(21-37(36)49-40)24-5-9-30-31-10-6-26(20-33(31)44(45,46)32(30)19-24)34-12-13-35(47-34)28-14-15-43(22-28)16-17-43/h5-7,9-13,19-21,23,27-29,38-39,47H,4,8,14-18,22H2,1-3H3,(H,48,49)(H,50,53)/t27-,28+,29-,38-,39+/m1/s1.
What are the key properties of methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 729.87 g/mol, XLogP of 9.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[5-[(6S)-spiro[2.4]heptan-6-yl]-1H-pyrrol-2-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).