(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H27F4N3O8 — CID 130468033

IUPAC(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNCC(F)(F)F)cc(F)c4CC3C[C@@H]12
InChIInChI=1S/C26H27F4N3O8/c1-8(2)15-11-4-9-3-10-12(27)5-13(33-14(34)6-32-7-25(28,29)30)19(35)17(10)21(37)16(9)22(38)26(11,41)23(39)18(20(15)36)24(31)40/h5,8-9,11,15,32,35,37,39,41H,3-4,6-7H2,1-2H3,(H2,31,40)(H,33,34)/t9?,11-,15?,26-/m0/s1
InChIKeyONGBDIMYKQKIDE-QSFYJEQPSA-N
MW585.51 g/mol
LogP1.54
Rot. Bonds6

About (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 130468033) has the molecular formula C26H27F4N3O8 and a molecular weight of 585.51 g/mol. Its IUPAC name is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID130468033
Molecular FormulaC26H27F4N3O8
Molecular Weight585.51 g/mol
Exact Mass585.17
IUPAC Name(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNCC(F)(F)F)cc(F)c4CC3C[C@@H]12
InChIInChI=1S/C26H27F4N3O8/c1-8(2)15-11-4-9-3-10-12(27)5-13(33-14(34)6-32-7-25(28,29)30)19(35)17(10)21(37)16(9)22(38)26(11,41)23(39)18(20(15)36)24(31)40/h5,8-9,11,15,32,35,37,39,41H,3-4,6-7H2,1-2H3,(H2,31,40)(H,33,34)/t9?,11-,15?,26-/m0/s1
InChIKeyONGBDIMYKQKIDE-QSFYJEQPSA-N
XLogP1.54
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 51.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336042
(12aR)-4-(dimethylamino)-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 171037000
(4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89327838
(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 56951354
(4S,4aS,5aR,12aR)-9-(3-cyclopentylpropanoylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 148737516
(4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146397606
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54731506
(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
(4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54732654
(2S,4S)-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]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 56950292
(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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158846884

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 130468033) is (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNCC(F)(F)F)cc(F)c4CC3C[C@@H]12.
What is the InChIKey of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ONGBDIMYKQKIDE-QSFYJEQPSA-N. The full InChI is InChI=1S/C26H27F4N3O8/c1-8(2)15-11-4-9-3-10-12(27)5-13(33-14(34)6-32-7-25(28,29)30)19(35)17(10)21(37)16(9)22(38)26(11,41)23(39)18(20(15)36)24(31)40/h5,8-9,11,15,32,35,37,39,41H,3-4,6-7H2,1-2H3,(H2,31,40)(H,33,34)/t9?,11-,15?,26-/m0/s1.
What are the key properties of (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 585.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 130468033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).