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

C22H18F3NO7 — CID 177229308

IUPAC(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCC(c1ccc(O)c2c(O)c3c(cc12)C[C@H]1CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O)C(F)(F)F
InChIInChI=1S/C22H18F3NO7/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/h2-3,5,7,9,27,29,31,33H,4,6H2,1H3,(H2,26,32)/t7?,9-,21-/m0/s1
InChIKeyAEMWGAQLYRKNPA-MKKCUWESSA-N
MW465.38 g/mol
LogP2.27
Rot. Bonds2

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

(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 177229308) has the molecular formula C22H18F3NO7 and a molecular weight of 465.38 g/mol. Its IUPAC name is (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID177229308
Molecular FormulaC22H18F3NO7
Molecular Weight465.38 g/mol
Exact Mass465.10
IUPAC Name(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCC(c1ccc(O)c2c(O)c3c(cc12)C[C@H]1CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O)C(F)(F)F
InChIInChI=1S/C22H18F3NO7/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/h2-3,5,7,9,27,29,31,33H,4,6H2,1H3,(H2,26,32)/t7?,9-,21-/m0/s1
InChIKeyAEMWGAQLYRKNPA-MKKCUWESSA-N
XLogP2.27
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-cyclopentyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229739
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
(4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58648230
(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58647569
4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229625
(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90746263
4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229347
(4aS,5aR,12aR)-9-(3-aminophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505579
(4aS,5aR,12aR)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505996
(4aS,5aR,12aR)-9-(3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506073
(4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506010
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 177229308) is (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide is CC(c1ccc(O)c2c(O)c3c(cc12)C[C@H]1CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O)C(F)(F)F.
What is the InChIKey of (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is AEMWGAQLYRKNPA-MKKCUWESSA-N. The full InChI is InChI=1S/C22H18F3NO7/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/h2-3,5,7,9,27,29,31,33H,4,6H2,1H3,(H2,26,32)/t7?,9-,21-/m0/s1.
What are the key properties of (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 465.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).