(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

C23H24F3N3O4 — CID 90231336

IUPAC(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC(F)(F)F)C2
InChIInChI=1S/C23H24F3N3O4/c1-11-2-3-14(30)5-16(11)21-6-13-9-29(10-23(24,25)26)18(13)22(21,33)7-12-4-15(19(27)31)20(32)28-17(12)8-21/h2-5,13,18,30,33H,6-10H2,1H3,(H2,27,31)(H,28,32)/t13?,18-,21-,22-/m1/s1
InChIKeyROWUIWATRUYVSC-FRHOWJMSSA-N
MW463.46 g/mol
LogP1.52
Rot. Bonds3

About (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231336) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
PubChem CID90231336
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC(F)(F)F)C2
InChIInChI=1S/C23H24F3N3O4/c1-11-2-3-14(30)5-16(11)21-6-13-9-29(10-23(24,25)26)18(13)22(21,33)7-12-4-15(19(27)31)20(32)28-17(12)8-21/h2-5,13,18,30,33H,6-10H2,1H3,(H2,27,31)(H,28,32)/t13?,18-,21-,22-/m1/s1
InChIKeyROWUIWATRUYVSC-FRHOWJMSSA-N
XLogP1.52
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-12-(2-fluoroethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231120
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbohydrazide
CID 90231280
12-(2-Fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 123293316
5a-Hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123310150
7-(2-Fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123589912
10,18-Dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 123975617
(10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489619
(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489621
(5aS,6R)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489708
(1R,10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489858
(1R,10S,11R)-12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489859
(5aS,6R,9aR)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489958

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231336) is (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC(F)(F)F)C2.
What is the InChIKey of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The InChIKey is ROWUIWATRUYVSC-FRHOWJMSSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-11-2-3-14(30)5-16(11)21-6-13-9-29(10-23(24,25)26)18(13)22(21,33)7-12-4-15(19(27)31)20(32)28-17(12)8-21/h2-5,13,18,30,33H,6-10H2,1H3,(H2,27,31)(H,28,32)/t13?,18-,21-,22-/m1/s1.
What are the key properties of (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is sourced from PubChem (CID 90231336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).