(6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one

C52H52F2N10O7 — CID 177035325

About (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one

(6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one (PubChem CID 177035325) has the molecular formula C52H52F2N10O7 and a molecular weight of 967.05 g/mol. Its IUPAC name is (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one.

Molecular Properties

• Compound Name: (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
• PubChem CID: 177035325
• Molecular Formula: C52H52F2N10O7
• Molecular Weight: 967.05 g/mol
• Exact Mass: 966.40
• IUPAC Name: (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
• SMILES: Cc1cc(-n2nc3c(c2N2C[C@@H]4COc5cc6c(cnn6C6CC6)c(F)c5N4C2=O)[C@H](C)N(C(=O)c2cc4cc5c(cc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)OC[C@@]52CCOC(C)(C)C2)CC3)cc(C)c1F
• InChI: InChI=1S/C52H52F2N10O7/c1-25-13-31(14-26(2)42(25)53)64-45(60-21-32-22-68-40-18-37-33(20-55-63(37)30-7-8-30)43(54)44(40)61(32)49(60)67)41-28(4)59(11-9-35(41)57-64)46(65)38-16-29-15-34-39(69-24-51(34)10-12-70-50(5,6)23-51)17-36(29)62(38)52(19-27(52)3)47-56-48(66)71-58-47/h13-18,20,27-28,30,32H,7-12,19,21-24H2,1-6H3,(H,56,58,66)/t27-,28-,32+,51-,52-/m0/s1
• InChIKey: WNCVKZACANOVJI-ONWYDGLXSA-N
• XLogP: 8.05
• TPSA: 171.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.05
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?

The IUPAC name of (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one (CID 177035325) is (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one.

What is the SMILES notation for (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?

The canonical SMILES for (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one is Cc1cc(-n2nc3c(c2N2C[C@@H]4COc5cc6c(cnn6C6CC6)c(F)c5N4C2=O)[C@H](C)N(C(=O)c2cc4cc5c(cc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)OC[C@@]52CCOC(C)(C)C2)CC3)cc(C)c1F.

What is the InChIKey of (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?

The InChIKey is WNCVKZACANOVJI-ONWYDGLXSA-N. The full InChI is InChI=1S/C52H52F2N10O7/c1-25-13-31(14-26(2)42(25)53)64-45(60-21-32-22-68-40-18-37-33(20-55-63(37)30-7-8-30)43(54)44(40)61(32)49(60)67)41-28(4)59(11-9-35(41)57-64)46(65)38-16-29-15-34-39(69-24-51(34)10-12-70-50(5,6)23-51)17-36(29)62(38)52(19-27(52)3)47-56-48(66)71-58-47/h13-18,20,27-28,30,32H,7-12,19,21-24H2,1-6H3,(H,56,58,66)/t27-,28-,32+,51-,52-/m0/s1.

What are the key properties of (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?

(6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one has a molecular weight of 967.05 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-12-cyclopropyl-4-[(4S)-5-[(3R)-2',2'-dimethyl-7-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]spiro[2H-furo[3,2-f]indole-3,4'-oxane]-6-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one is sourced from PubChem (CID 177035325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).