(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

C22H20F3N3O4 — CID 126489858

IUPAC(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
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CC(F)(F)F)[C@H]4[C@]1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)9-28-8-19-7-20(14-4-11(29)1-2-13(14)19)6-15-10(5-21(20,32)18(19)28)3-12(16(26)30)17(31)27-15/h1-4,18,29,32H,5-9H2,(H2,26,30)(H,27,31)/t18-,19?,20+,21-/m1/s1
InChIKeyJFUUIBZAMJXUOX-AQVYBEIESA-N
MW447.41 g/mol
LogP0.85
Rot. Bonds2

About (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

(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 (PubChem CID 126489858) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126489858
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(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
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CC(F)(F)F)[C@H]4[C@]1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)9-28-8-19-7-20(14-4-11(29)1-2-13(14)19)6-15-10(5-21(20,32)18(19)28)3-12(16(26)30)17(31)27-15/h1-4,18,29,32H,5-9H2,(H2,26,30)(H,27,31)/t18-,19?,20+,21-/m1/s1
InChIKeyJFUUIBZAMJXUOX-AQVYBEIESA-N
XLogP0.85
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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;methanethiol
CID 144643674
10,18-dihydroxy-N-(3-methylbutyl)-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 163795214
(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-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 163817946
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576
12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide
CID 123435157
(4R,5S,8S,10R)-5-hydroxy-13-methoxy-3-(2,2,2-trifluoroethyl)spiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490388
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 118235899
(5aS,6R,9aR)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-5,6,7,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 144643650
(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490844
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CC(F)(F)F)[C@H]4[C@]1(O)C2)c1ccc(O)cc13.
What is the InChIKey of (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?
The InChIKey is JFUUIBZAMJXUOX-AQVYBEIESA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)9-28-8-19-7-20(14-4-11(29)1-2-13(14)19)6-15-10(5-21(20,32)18(19)28)3-12(16(26)30)17(31)27-15/h1-4,18,29,32H,5-9H2,(H2,26,30)(H,27,31)/t18-,19?,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.41 g/mol, XLogP of 0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126489858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).