[1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

C52H55FN8O10 — CID 177345767

About [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

[1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (PubChem CID 177345767) has the molecular formula C52H55FN8O10 and a molecular weight of 971.06 g/mol. Its IUPAC name is [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

Molecular Properties

• Compound Name: [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• PubChem CID: 177345767
• Molecular Formula: C52H55FN8O10
• Molecular Weight: 971.06 g/mol
• Exact Mass: 970.40
• IUPAC Name: [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• SMILES: CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.Cc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCC4(CC3)CN(C(=O)C3(OC(N)=O)CC3)C4)cc2)c(O)cc1O
• InChI: InChI=1S/C28H32N6O6.C22H17FN2O4.C2H6/c1-17-12-20(22(36)13-21(17)35)23-30-31-26(39)34(23)19-4-2-18(3-5-19)14-32-10-8-27(9-11-32)15-33(16-27)24(37)28(6-7-28)40-25(29)38;1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-2/h2-5,12-13,35-36H,6-11,14-16H2,1H3,(H2,29,38)(H,31,39);5-6,20,26H,2-4,7-8H2,1H3;1-2H3
• InChIKey: BVEJPNDXVZVFBD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 248.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.06
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The IUPAC name of [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (CID 177345767) is [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

What is the SMILES notation for [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The canonical SMILES for [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.Cc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCC4(CC3)CN(C(=O)C3(OC(N)=O)CC3)C4)cc2)c(O)cc1O.

What is the InChIKey of [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The InChIKey is BVEJPNDXVZVFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6.C22H17FN2O4.C2H6/c1-17-12-20(22(36)13-21(17)35)23-30-31-26(39)34(23)19-4-2-18(3-5-19)14-32-10-8-27(9-11-32)15-33(16-27)24(37)28(6-7-28)40-25(29)38;1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-2/h2-5,12-13,35-36H,6-11,14-16H2,1H3,(H2,29,38)(H,31,39);5-6,20,26H,2-4,7-8H2,1H3;1-2H3.

What are the key properties of [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

[1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione has a molecular weight of 971.06 g/mol, XLogP of 5.48, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]cyclopropyl] carbamate;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is sourced from PubChem (CID 177345767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).