(1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one

C23H23F3N2O4 — CID 90262261

IUPAC(1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one
SMILESCC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC(F)(F)F)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C23H23F3N2O4/c1-12(29)16-6-14-9-22(32)19-7-13-2-3-15(30)8-17(13)21(22,10-18(14)27-20(16)31)4-5-28(19)11-23(24,25)26/h2-3,6,8,19,30,32H,4-5,7,9-11H2,1H3,(H,27,31)/t19-,21-,22-/m1/s1
InChIKeyHDCTTXOYSPTBFX-CEMLEFRQSA-N
MW448.44 g/mol
LogP2.24
Rot. Bonds2

About (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one

(1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one (PubChem CID 90262261) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one.

Molecular Properties

Compound Name(1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one
PubChem CID90262261
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name(1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one
SMILESCC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC(F)(F)F)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C23H23F3N2O4/c1-12(29)16-6-14-9-22(32)19-7-13-2-3-15(30)8-17(13)21(22,10-18(14)27-20(16)31)4-5-28(19)11-23(24,25)26/h2-3,6,8,19,30,32H,4-5,7,9-11H2,1H3,(H,27,31)/t19-,21-,22-/m1/s1
InChIKeyHDCTTXOYSPTBFX-CEMLEFRQSA-N
XLogP2.24
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one?
The IUPAC name of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one (CID 90262261) is (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one.
What is the SMILES notation for (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one?
The canonical SMILES for (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one is CC(=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)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one?
The InChIKey is HDCTTXOYSPTBFX-CEMLEFRQSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-12(29)16-6-14-9-22(32)19-7-13-2-3-15(30)8-17(13)21(22,10-18(14)27-20(16)31)4-5-28(19)11-23(24,25)26/h2-3,6,8,19,30,32H,4-5,7,9-11H2,1H3,(H,27,31)/t19-,21-,22-/m1/s1.
What are the key properties of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one?
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one has a molecular weight of 448.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-6-acetyl-10,16-dihydroxy-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-pentaen-5-one is sourced from PubChem (CID 90262261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).