(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

C23H24F3N3O4 — CID 90231274

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C3
InChIInChI=1S/C23H24F3N3O4/c1-33-14-3-2-12-7-18-22(32)9-13-6-15(19(27)30)20(31)28-17(13)10-21(22,16(12)8-14)4-5-29(18)11-23(24,25)26/h2-3,6,8,18,32H,4-5,7,9-11H2,1H3,(H2,27,30)(H,28,31)/t18-,21-,22-/m1/s1
InChIKeySIJJUMIUAISPGG-STZQEDGTSA-N
MW463.46 g/mol
LogP1.44
Rot. Bonds3

About (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

(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 (PubChem CID 90231274) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90231274
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C3
InChIInChI=1S/C23H24F3N3O4/c1-33-14-3-2-12-7-18-22(32)9-13-6-15(19(27)30)20(31)28-17(13)10-21(22,16(12)8-14)4-5-29(18)11-23(24,25)26/h2-3,6,8,18,32H,4-5,7,9-11H2,1H3,(H2,27,30)(H,28,31)/t18-,21-,22-/m1/s1
InChIKeySIJJUMIUAISPGG-STZQEDGTSA-N
XLogP1.44
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C3.
What is the InChIKey of (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?
The InChIKey is SIJJUMIUAISPGG-STZQEDGTSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-33-14-3-2-12-7-18-22(32)9-13-6-15(19(27)30)20(31)28-17(13)10-21(22,16(12)8-14)4-5-29(18)11-23(24,25)26/h2-3,6,8,18,32H,4-5,7,9-11H2,1H3,(H2,27,30)(H,28,31)/t18-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.46 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90231274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).