3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C49H48ClFN10O6 — CID 177288616

IUPAC3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4Cl)c2=O)[C@@H]2COC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C49H48ClFN10O6/c1-25-15-31(16-26(2)42(25)51)61-43(58-13-12-57(47(58)64)37-10-9-36-33(41(37)50)22-52-56(36)6)40-34(54-61)19-32-23-65-24-39(40)59(32)44(62)38-18-30-17-28(29-11-14-66-48(4,5)21-29)7-8-35(30)60(38)49(20-27(49)3)45-53-46(63)67-55-45/h7-10,12-13,15-18,22,27,29,32,39H,11,14,19-21,23-24H2,1-6H3,(H,53,55,63)/t27-,29-,32-,39-,49-/m0/s1
InChIKeyOLYIQELUQIXTTE-MZYXSQQKSA-N
MW927.44 g/mol
LogP7.34
Rot. Bonds7

About 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177288616) has the molecular formula C49H48ClFN10O6 and a molecular weight of 927.44 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-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-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177288616
Molecular FormulaC49H48ClFN10O6
Molecular Weight927.44 g/mol
Exact Mass926.34
IUPAC Name3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4Cl)c2=O)[C@@H]2COC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C49H48ClFN10O6/c1-25-15-31(16-26(2)42(25)51)61-43(58-13-12-57(47(58)64)37-10-9-36-33(41(37)50)22-52-56(36)6)40-34(54-61)19-32-23-65-24-39(40)59(32)44(62)38-18-30-17-28(29-11-14-66-48(4,5)21-29)7-8-35(30)60(38)49(20-27(49)3)45-53-46(63)67-55-45/h7-10,12-13,15-18,22,27,29,32,39H,11,14,19-21,23-24H2,1-6H3,(H,53,55,63)/t27-,29-,32-,39-,49-/m0/s1
InChIKeyOLYIQELUQIXTTE-MZYXSQQKSA-N
XLogP7.34
TPSA165.16 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.44
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-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-chloro-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-[(4S)-2,2-dimethyloxan-4-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-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288616) is 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-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-chloro-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-[(4S)-2,2-dimethyloxan-4-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-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4Cl)c2=O)[C@@H]2COC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)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-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is OLYIQELUQIXTTE-MZYXSQQKSA-N. The full InChI is InChI=1S/C49H48ClFN10O6/c1-25-15-31(16-26(2)42(25)51)61-43(58-13-12-57(47(58)64)37-10-9-36-33(41(37)50)22-52-56(36)6)40-34(54-61)19-32-23-65-24-39(40)59(32)44(62)38-18-30-17-28(29-11-14-66-48(4,5)21-29)7-8-35(30)60(38)49(20-27(49)3)45-53-46(63)67-55-45/h7-10,12-13,15-18,22,27,29,32,39H,11,14,19-21,23-24H2,1-6H3,(H,53,55,63)/t27-,29-,32-,39-,49-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[2-[(1R,8S)-3-[3-(4-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 927.44 g/mol, XLogP of 7.34, 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-chloro-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-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177288616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).