(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C20H20FNO6 — CID 138509366

IUPAC(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCNc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C20H20FNO6/c1-7-13(23)5-9-3-8-4-10-11(21)6-12(22-2)16(24)15(10)17(25)14(8)19(27)20(9,28)18(7)26/h6,8-9,22,24-26,28H,3-5H2,1-2H3/t8?,9-,20+/m0/s1
InChIKeyWDKGTGKTNDKUOZ-VYVWOWTISA-N
MW389.38 g/mol
LogP2.14
Rot. Bonds1

About (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 138509366) has the molecular formula C20H20FNO6 and a molecular weight of 389.38 g/mol. Its IUPAC name is (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID138509366
Molecular FormulaC20H20FNO6
Molecular Weight389.38 g/mol
Exact Mass389.13
IUPAC Name(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCNc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C20H20FNO6/c1-7-13(23)5-9-3-8-4-10-11(21)6-12(22-2)16(24)15(10)17(25)14(8)19(27)20(9,28)18(7)26/h6,8-9,22,24-26,28H,3-5H2,1-2H3/t8?,9-,20+/m0/s1
InChIKeyWDKGTGKTNDKUOZ-VYVWOWTISA-N
XLogP2.14
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146397441
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 138509315
(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 130468012
(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 139426923
(4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 130468059
(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
CID 145466837
(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680454
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879
(4aS,5aR,12aR)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086
(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyrrolidine-2-carboxamide
CID 56950150
(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647405
(4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153170656

Frequently Asked Questions

What is the IUPAC name of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 138509366) is (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CNc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C)C(=O)C[C@@H]3CC1C2.
What is the InChIKey of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is WDKGTGKTNDKUOZ-VYVWOWTISA-N. The full InChI is InChI=1S/C20H20FNO6/c1-7-13(23)5-9-3-8-4-10-11(21)6-12(22-2)16(24)15(10)17(25)14(8)19(27)20(9,28)18(7)26/h6,8-9,22,24-26,28H,3-5H2,1-2H3/t8?,9-,20+/m0/s1.
What are the key properties of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 389.38 g/mol, XLogP of 2.14, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 138509366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).