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

C25H26F4N4O8 — CID 54741263

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=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)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H26F4N4O8/c1-33(2)17-10-4-8-3-9-11(26)5-12(32-13(34)6-31-7-24(27,28)29)18(35)15(9)19(36)14(8)21(38)25(10,41)22(39)16(20(17)37)23(30)40/h5,8,10,17,31,35-36,39,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H,32,34)/t8-,10-,17-,25-/m0/s1
InChIKeyWWLMGHWIRGYGAB-LDKLTKMUSA-N
MW586.50 g/mol
LogP0.19
Rot. Bonds6

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741263) has the molecular formula C25H26F4N4O8 and a molecular weight of 586.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54741263
Molecular FormulaC25H26F4N4O8
Molecular Weight586.50 g/mol
Exact Mass586.17
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=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)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H26F4N4O8/c1-33(2)17-10-4-8-3-9-11(26)5-12(32-13(34)6-31-7-24(27,28)29)18(35)15(9)19(36)14(8)21(38)25(10,41)22(39)16(20(17)37)23(30)40/h5,8,10,17,31,35-36,39,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H,32,34)/t8-,10-,17-,25-/m0/s1
InChIKeyWWLMGHWIRGYGAB-LDKLTKMUSA-N
XLogP0.19
TPSA202.52 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 50.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-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

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(4S,4aS,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73265192
4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CID 54687237
9-Aminominocycline
CID 54676112
N7-Demethylminocycline
CID 54739048
4-Epiminocycline
CID 54749602

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741263) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=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)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WWLMGHWIRGYGAB-LDKLTKMUSA-N. The full InChI is InChI=1S/C25H26F4N4O8/c1-33(2)17-10-4-8-3-9-11(26)5-12(32-13(34)6-31-7-24(27,28)29)18(35)15(9)19(36)14(8)21(38)25(10,41)22(39)16(20(17)37)23(30)40/h5,8,10,17,31,35-36,39,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H,32,34)/t8-,10-,17-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.50 g/mol, XLogP of 0.19, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).