[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate

C38H37F2N3O3 — CID 147928777

IUPAC[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCN1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(-c3ccc4c(c3)CC([C@@H]3[C@H]5CC[C@H](C5)N3C)=N4)ccc1-2
InChIInChI=1S/C38H37F2N3O3/c1-42-20-37(11-12-37)18-33(42)36(45)46-19-34(44)23-5-9-28-27-8-4-22(15-29(27)38(39,40)30(28)16-23)21-6-10-31-25(13-21)17-32(41-31)35-24-3-7-26(14-24)43(35)2/h4-6,8-10,13,15-16,24,26,33,35H,3,7,11-12,14,17-20H2,1-2H3/t24-,26+,33-,35-/m0/s1
InChIKeyIJLLMZWADVCDFP-FUOGKFQVSA-N
MW621.73 g/mol
LogP6.80
Rot. Bonds6

About [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate

[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 147928777) has the molecular formula C38H37F2N3O3 and a molecular weight of 621.73 g/mol. Its IUPAC name is [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Name[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID147928777
Molecular FormulaC38H37F2N3O3
Molecular Weight621.73 g/mol
Exact Mass621.28
IUPAC Name[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCN1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(-c3ccc4c(c3)CC([C@@H]3[C@H]5CC[C@H](C5)N3C)=N4)ccc1-2
InChIInChI=1S/C38H37F2N3O3/c1-42-20-37(11-12-37)18-33(42)36(45)46-19-34(44)23-5-9-28-27-8-4-22(15-29(27)38(39,40)30(28)16-23)21-6-10-31-25(13-21)17-32(41-31)35-24-3-7-26(14-24)43(35)2/h4-6,8-10,13,15-16,24,26,33,35H,3,7,11-12,14,17-20H2,1-2H3/t24-,26+,33-,35-/m0/s1
InChIKeyIJLLMZWADVCDFP-FUOGKFQVSA-N
XLogP6.80
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate with MolForge

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Related Compounds

methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate
CID 162228794
benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 157326075
6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 169426193
tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 148786948
(Z)-1-[9,9-difluoro-7-[2-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-benzimidazol-5-yl]fluoren-2-yl]-N-[2-[(1-ethylcyclopropyl)methyl-methylamino]ethyl]ethene-1,2-diamine
CID 145154602
1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane
CID 144527954
tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 160502390
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 161172578
1-(7-bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone;[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate;chloromethane;(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158990022
benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 158539181
3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 142790666
5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane
CID 162123485

Frequently Asked Questions

What is the IUPAC name of [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate (CID 147928777) is [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate is CN1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(-c3ccc4c(c3)CC([C@@H]3[C@H]5CC[C@H](C5)N3C)=N4)ccc1-2.
What is the InChIKey of [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is IJLLMZWADVCDFP-FUOGKFQVSA-N. The full InChI is InChI=1S/C38H37F2N3O3/c1-42-20-37(11-12-37)18-33(42)36(45)46-19-34(44)23-5-9-28-27-8-4-22(15-29(27)38(39,40)30(28)16-23)21-6-10-31-25(13-21)17-32(41-31)35-24-3-7-26(14-24)43(35)2/h4-6,8-10,13,15-16,24,26,33,35H,3,7,11-12,14,17-20H2,1-2H3/t24-,26+,33-,35-/m0/s1.
What are the key properties of [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate?
[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 621.73 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 147928777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).