(3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C46H59FN6O3 — CID 159211164

IUPAC(3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C46H59FN6O3/c1-45-19-17-32(54)23-29(45)11-14-33-35-15-16-39(46(35,2)20-18-36(33)45)56-22-8-6-4-5-7-21-48-31-12-9-28(10-13-31)42-41(44-50-27-51-53(44)3)43-40-34(38(55)26-49-43)24-30(47)25-37(40)52-42/h9-10,12-13,24-25,27,29,33,35-36,39,41-42,48,52H,4-8,11,14-23,26H2,1-3H3/t29-,33-,35-,36-,39?,41+,42+,45-,46-/m0/s1
InChIKeyKQMWXRPCCMRQQP-ZSAPFKNTSA-N
MW763.02 g/mol
LogP9.25
Rot. Bonds12

About (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

(3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 159211164) has the molecular formula C46H59FN6O3 and a molecular weight of 763.02 g/mol. Its IUPAC name is (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name(3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID159211164
Molecular FormulaC46H59FN6O3
Molecular Weight763.02 g/mol
Exact Mass762.46
IUPAC Name(3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C46H59FN6O3/c1-45-19-17-32(54)23-29(45)11-14-33-35-15-16-39(46(35,2)20-18-36(33)45)56-22-8-6-4-5-7-21-48-31-12-9-28(10-13-31)42-41(44-50-27-51-53(44)3)43-40-34(38(55)26-49-43)24-30(47)25-37(40)52-42/h9-10,12-13,24-25,27,29,33,35-36,39,41-42,48,52H,4-8,11,14-23,26H2,1-3H3/t29-,33-,35-,36-,39?,41+,42+,45-,46-/m0/s1
InChIKeyKQMWXRPCCMRQQP-ZSAPFKNTSA-N
XLogP9.25
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 159211164) is (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is KQMWXRPCCMRQQP-ZSAPFKNTSA-N. The full InChI is InChI=1S/C46H59FN6O3/c1-45-19-17-32(54)23-29(45)11-14-33-35-15-16-39(46(35,2)20-18-36(33)45)56-22-8-6-4-5-7-21-48-31-12-9-28(10-13-31)42-41(44-50-27-51-53(44)3)43-40-34(38(55)26-49-43)24-30(47)25-37(40)52-42/h9-10,12-13,24-25,27,29,33,35-36,39,41-42,48,52H,4-8,11,14-23,26H2,1-3H3/t29-,33-,35-,36-,39?,41+,42+,45-,46-/m0/s1.
What are the key properties of (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
(3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 763.02 g/mol, XLogP of 9.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[4-[7-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]heptylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 159211164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).