(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide

C22H22F3N3O4 — CID 90231276

IUPAC(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC(F)(F)F)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)10-28-4-3-20-9-16-12(5-14(18(26)30)19(31)27-16)8-21(20,32)17(28)6-11-1-2-13(29)7-15(11)20/h1-2,5,7,17,29,32H,3-4,6,8-10H2,(H2,26,30)(H,27,31)/t17-,20-,21-/m1/s1
InChIKeyGJHGGKDYNDLYTR-DUXKGJEZSA-N
MW449.43 g/mol
LogP1.14
Rot. Bonds2

About (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide

(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 90231276) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
PubChem CID90231276
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC(F)(F)F)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)10-28-4-3-20-9-16-12(5-14(18(26)30)19(31)27-16)8-21(20,32)17(28)6-11-1-2-13(29)7-15(11)20/h1-2,5,7,17,29,32H,3-4,6,8-10H2,(H2,26,30)(H,27,31)/t17-,20-,21-/m1/s1
InChIKeyGJHGGKDYNDLYTR-DUXKGJEZSA-N
XLogP1.14
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826405
(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826412
(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
CID 91826426
(6R,6aS,11aR)-14-(cyclopropyl-methyl)-2,6a-dihydroxy-5,6,6a,7,10a,11-hexahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389026
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70217701
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 70217924
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70220132
(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70220907
(E)-N-[(1R,9R,10S)-4,10-dihydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70221113
(1R,10S,11R)-21-(2-fluoroethyl)-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-carboxamide
CID 90231101
(1R,10S,11R)-10-hydroxy-16-methoxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 90231274
(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 90246388

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide (CID 90231276) is (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide is NC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC(F)(F)F)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.
What is the InChIKey of (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is GJHGGKDYNDLYTR-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-22(24,25)10-28-4-3-20-9-16-12(5-14(18(26)30)19(31)27-16)8-21(20,32)17(28)6-11-1-2-13(29)7-15(11)20/h1-2,5,7,17,29,32H,3-4,6,8-10H2,(H2,26,30)(H,27,31)/t17-,20-,21-/m1/s1.
What are the key properties of (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 90231276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).