3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C49H45F3N10O6 — CID 177288671

IUPAC3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4cc(F)c5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2C(=O)c2cc3cc(C4CCOC5(CC5)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C49H45F3N10O6/c1-24-13-30(14-25(2)40(24)51)62-43(59-11-10-58(47(59)65)36-18-33(50)42-32(41(36)52)21-53-57(42)4)39-34(55-62)17-31-22-66-23-38(39)60(31)44(63)37-16-29-15-27(28-7-12-67-48(20-28)8-9-48)5-6-35(29)61(37)49(19-26(49)3)45-54-46(64)68-56-45/h5-6,10-11,13-16,18,21,26,28,31,38H,7-9,12,17,19-20,22-23H2,1-4H3,(H,54,56,64)/t26-,28?,31-,38-,49-/m0/s1
InChIKeyKVLQNGTXSBUNCV-RUSLMGPRSA-N
MW926.96 g/mol
LogP6.71
Rot. Bonds7

About 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177288671) has the molecular formula C49H45F3N10O6 and a molecular weight of 926.96 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177288671
Molecular FormulaC49H45F3N10O6
Molecular Weight926.96 g/mol
Exact Mass926.35
IUPAC Name3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4cc(F)c5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2C(=O)c2cc3cc(C4CCOC5(CC5)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C49H45F3N10O6/c1-24-13-30(14-25(2)40(24)51)62-43(59-11-10-58(47(59)65)36-18-33(50)42-32(41(36)52)21-53-57(42)4)39-34(55-62)17-31-22-66-23-38(39)60(31)44(63)37-16-29-15-27(28-7-12-67-48(20-28)8-9-48)5-6-35(29)61(37)49(19-26(49)3)45-54-46(64)68-56-45/h5-6,10-11,13-16,18,21,26,28,31,38H,7-9,12,17,19-20,22-23H2,1-4H3,(H,54,56,64)/t26-,28?,31-,38-,49-/m0/s1
InChIKeyKVLQNGTXSBUNCV-RUSLMGPRSA-N
XLogP6.71
TPSA165.16 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.96
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288671) is 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4cc(F)c5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2C(=O)c2cc3cc(C4CCOC5(CC5)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F.
What is the InChIKey of 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KVLQNGTXSBUNCV-RUSLMGPRSA-N. The full InChI is InChI=1S/C49H45F3N10O6/c1-24-13-30(14-25(2)40(24)51)62-43(59-11-10-58(47(59)65)36-18-33(50)42-32(41(36)52)21-53-57(42)4)39-34(55-62)17-31-22-66-23-38(39)60(31)44(63)37-16-29-15-27(28-7-12-67-48(20-28)8-9-48)5-6-35(29)61(37)49(19-26(49)3)45-54-46(64)68-56-45/h5-6,10-11,13-16,18,21,26,28,31,38H,7-9,12,17,19-20,22-23H2,1-4H3,(H,54,56,64)/t26-,28?,31-,38-,49-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 926.96 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4,7-difluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]-5-(4-oxaspiro[2.5]octan-7-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177288671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).