(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C28H24F2N2O8 — CID 123397100

IUPAC(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(F)cc4F)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C28H24F2N2O8/c1-32(2)21-20-23(35)17-13(8-10-6-7-11(29)9-14(10)30)12-4-3-5-15(33)16(12)22(34)18(17)25(37)28(20,40)26(38)19(24(21)36)27(31)39/h3-9,17-21,23,33,35,40H,1-2H3,(H2,31,39)/b13-8+/t17-,18?,19?,20-,21+,23+,28+/m1/s1
InChIKeyGJGJSAWAAPQEDZ-NVRHXRBNSA-N
MW554.50 g/mol
LogP0.11
Rot. Bonds3

About (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 123397100) has the molecular formula C28H24F2N2O8 and a molecular weight of 554.50 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID123397100
Molecular FormulaC28H24F2N2O8
Molecular Weight554.50 g/mol
Exact Mass554.15
IUPAC Name(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(F)cc4F)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C28H24F2N2O8/c1-32(2)21-20-23(35)17-13(8-10-6-7-11(29)9-14(10)30)12-4-3-5-15(33)16(12)22(34)18(17)25(37)28(20,40)26(38)19(24(21)36)27(31)39/h3-9,17-21,23,33,35,40H,1-2H3,(H2,31,39)/b13-8+/t17-,18?,19?,20-,21+,23+,28+/m1/s1
InChIKeyGJGJSAWAAPQEDZ-NVRHXRBNSA-N
XLogP0.11
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-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

(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91158627
6-benzylidene-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91338284
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-6-[(3-formylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123586895
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-6-[(3,5-dimethylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91560411
(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123406936
6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91115409
methyl 4-[[(5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-6,6a,7,11a-tetrahydro-5aH-tetracen-5-ylidene]methyl]benzoate
CID 91051509
(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91372977
(4S,4aR,5S,5aS,12aS)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91358396
(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91515713
6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91474476
(4R,4aR,5R,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 129009876

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 123397100) is (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(F)cc4F)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is GJGJSAWAAPQEDZ-NVRHXRBNSA-N. The full InChI is InChI=1S/C28H24F2N2O8/c1-32(2)21-20-23(35)17-13(8-10-6-7-11(29)9-14(10)30)12-4-3-5-15(33)16(12)22(34)18(17)25(37)28(20,40)26(38)19(24(21)36)27(31)39/h3-9,17-21,23,33,35,40H,1-2H3,(H2,31,39)/b13-8+/t17-,18?,19?,20-,21+,23+,28+/m1/s1.
What are the key properties of (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 554.50 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123397100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).