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 123398046

IUPAC10,16-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)CC13CCN(CC(F)(F)F)C(Cc4ccc(O)cc41)C3(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)
InChIKeyGJHGGKDYNDLYTR-UHFFFAOYSA-N
MW449.43 g/mol
LogP1.14
Rot. Bonds2

About 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

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 123398046) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 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 Name10,16-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 CID123398046
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name10,16-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)CC13CCN(CC(F)(F)F)C(Cc4ccc(O)cc41)C3(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)
InChIKeyGJHGGKDYNDLYTR-UHFFFAOYSA-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 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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Frequently Asked Questions

What is the IUPAC name of 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 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 123398046) is 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 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 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)CC13CCN(CC(F)(F)F)C(Cc4ccc(O)cc41)C3(O)C2.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 123398046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).