(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

C23H25F3N4O4 — CID 90231280

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-carbohydrazide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NN)cc3C[C@@]1(O)[C@H]1C(CN1CC(F)(F)F)C2
InChIInChI=1S/C23H25F3N4O4/c1-11-2-3-14(31)5-16(11)21-6-13-9-30(10-23(24,25)26)18(13)22(21,34)7-12-4-15(20(33)29-27)19(32)28-17(12)8-21/h2-5,13,18,31,34H,6-10,27H2,1H3,(H,28,32)(H,29,33)/t13?,18-,21-,22-/m1/s1
InChIKeyRRJQKQITVHMQAY-FRHOWJMSSA-N
MW478.47 g/mol
LogP1.03
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-carbohydrazide

(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 (PubChem CID 90231280) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 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-carbohydrazide.

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-carbohydrazide
PubChem CID90231280
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
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-carbohydrazide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NN)cc3C[C@@]1(O)[C@H]1C(CN1CC(F)(F)F)C2
InChIInChI=1S/C23H25F3N4O4/c1-11-2-3-14(31)5-16(11)21-6-13-9-30(10-23(24,25)26)18(13)22(21,34)7-12-4-15(20(33)29-27)19(32)28-17(12)8-21/h2-5,13,18,31,34H,6-10,27H2,1H3,(H,28,32)(H,29,33)/t13?,18-,21-,22-/m1/s1
InChIKeyRRJQKQITVHMQAY-FRHOWJMSSA-N
XLogP1.03
TPSA131.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-carboxamide
CID 90231336
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
(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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-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 90231077
(1R,10S,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-12-(cyclopropylmethyl)-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 90231078
(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-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-carbonyl]pyrrolidine-2-carboxamide
CID 90231097
(2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-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-carbonyl]amino]butanediamide
CID 90231098
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(morpholine-4-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231108
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114

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-carbohydrazide?
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-carbohydrazide (CID 90231280) 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-carbohydrazide.
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-carbohydrazide?
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-carbohydrazide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)NN)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-carbohydrazide?
The InChIKey is RRJQKQITVHMQAY-FRHOWJMSSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-11-2-3-14(31)5-16(11)21-6-13-9-30(10-23(24,25)26)18(13)22(21,34)7-12-4-15(20(33)29-27)19(32)28-17(12)8-21/h2-5,13,18,31,34H,6-10,27H2,1H3,(H,28,32)(H,29,33)/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-carbohydrazide?
(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 has a molecular weight of 478.47 g/mol, XLogP of 1.03, 3 rotatable bonds, 5 hydrogen bond donors, and 6 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-carbohydrazide is sourced from PubChem (CID 90231280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).