3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one

C30H32ClFN8O3 — CID 136930167

IUPAC3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC2(CC1)Cn1c(nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c31)N1[C@H](C)CN(C(=O)C3(F)CC3)C[C@H]12
InChIInChI=1S/C30H32ClFN8O3/c1-16-3-5-29(6-4-16)15-39-24-20(35-27(39)40-17(2)13-38(14-22(29)40)26(41)30(32)7-8-30)10-21(25-36-28(42)43-37-25)34-23(24)18-9-19(31)12-33-11-18/h9-12,16-17,22H,3-8,13-15H2,1-2H3,(H,36,37,42)/t16?,17-,22+,29?/m1/s1
InChIKeyIXKOOJXGXSKIMB-BKKCTWIJSA-N
MW607.09 g/mol
LogP4.61
Rot. Bonds3

About 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one

3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136930167) has the molecular formula C30H32ClFN8O3 and a molecular weight of 607.09 g/mol. Its IUPAC name is 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136930167
Molecular FormulaC30H32ClFN8O3
Molecular Weight607.09 g/mol
Exact Mass606.23
IUPAC Name3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC2(CC1)Cn1c(nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c31)N1[C@H](C)CN(C(=O)C3(F)CC3)C[C@H]12
InChIInChI=1S/C30H32ClFN8O3/c1-16-3-5-29(6-4-16)15-39-24-20(35-27(39)40-17(2)13-38(14-22(29)40)26(41)30(32)7-8-30)10-21(25-36-28(42)43-37-25)34-23(24)18-9-19(31)12-33-11-18/h9-12,16-17,22H,3-8,13-15H2,1-2H3,(H,36,37,42)/t16?,17-,22+,29?/m1/s1
InChIKeyIXKOOJXGXSKIMB-BKKCTWIJSA-N
XLogP4.61
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.09
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
CID 156905840
3-{4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136216282
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136228368
3-[4-(5-chloro-3-pyridinyl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136216115
3-{4-(5-chloropyridin-3-yl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(trans-4-methylcyclohexyl)methyl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136216331
3-[4-(5-chloro-3-pyridinyl)-2-(1-methoxypropan-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640280
3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640289
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684027
3-[4-(5-Chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684029
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(difluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684065
3-[4-(5-Chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684086
3-[4-(5-Chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684090

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one (CID 136930167) is 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC2(CC1)Cn1c(nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c31)N1[C@H](C)CN(C(=O)C3(F)CC3)C[C@H]12.
What is the InChIKey of 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IXKOOJXGXSKIMB-BKKCTWIJSA-N. The full InChI is InChI=1S/C30H32ClFN8O3/c1-16-3-5-29(6-4-16)15-39-24-20(35-27(39)40-17(2)13-38(14-22(29)40)26(41)30(32)7-8-30)10-21(25-36-28(42)43-37-25)34-23(24)18-9-19(31)12-33-11-18/h9-12,16-17,22H,3-8,13-15H2,1-2H3,(H,36,37,42)/t16?,17-,22+,29?/m1/s1.
What are the key properties of 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 607.09 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,7R)-12-(5-chloro-3-pyridinyl)-5-(1-fluorocyclopropanecarbonyl)-3,4'-dimethylspiro[2,5,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene-8,1'-cyclohexane]-14-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136930167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).