1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H20F3NO7 — CID 177229590

IUPAC1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O)C(F)(F)F
InChIInChI=1S/C22H20F3NO7/c1-7(22(23,24)25)10-2-3-12(27)15-11(10)5-8-4-9-6-13(28)16(20(26)32)19(31)21(9,33)18(30)14(8)17(15)29/h2-3,7-9,27,29,31,33H,4-6H2,1H3,(H2,26,32)
InChIKeyBEGKNKIEHUKBTP-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.09
Rot. Bonds2

About 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229590) has the molecular formula C22H20F3NO7 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229590
Molecular FormulaC22H20F3NO7
Molecular Weight467.40 g/mol
Exact Mass467.12
IUPAC Name1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O)C(F)(F)F
InChIInChI=1S/C22H20F3NO7/c1-7(22(23,24)25)10-2-3-12(27)15-11(10)5-8-4-9-6-13(28)16(20(26)32)19(31)21(9,33)18(30)14(8)17(15)29/h2-3,7-9,27,29,31,33H,4-6H2,1H3,(H2,26,32)
InChIKeyBEGKNKIEHUKBTP-UHFFFAOYSA-N
XLogP2.09
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4aS,5aR,12aR)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229100
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-piperidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698431

Frequently Asked Questions

What is the IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229590) is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O)C(F)(F)F.
What is the InChIKey of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BEGKNKIEHUKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO7/c1-7(22(23,24)25)10-2-3-12(27)15-11(10)5-8-4-9-6-13(28)16(20(26)32)19(31)21(9,33)18(30)14(8)17(15)29/h2-3,7-9,27,29,31,33H,4-6H2,1H3,(H2,26,32).
What are the key properties of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).