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

C25H25FN6O8 — CID 54741260

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(triazol-1-yl)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)Cn5ccnn5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H25FN6O8/c1-31(2)18-11-6-9-5-10-12(26)7-13(29-14(33)8-32-4-3-28-30-32)19(34)16(10)20(35)15(9)22(37)25(11,40)23(38)17(21(18)36)24(27)39/h3-4,7,9,11,18,34-35,38,40H,5-6,8H2,1-2H3,(H2,27,39)(H,29,33)/t9-,11-,18-,25-/m0/s1
InChIKeyJISGBTKZJFRDEE-DQNUIZSNSA-N
MW556.51 g/mol
LogP-0.67
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(triazol-1-yl)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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741260) has the molecular formula C25H25FN6O8 and a molecular weight of 556.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(triazol-1-yl)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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54741260
Molecular FormulaC25H25FN6O8
Molecular Weight556.51 g/mol
Exact Mass556.17
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(triazol-1-yl)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)Cn5ccnn5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H25FN6O8/c1-31(2)18-11-6-9-5-10-12(26)7-13(29-14(33)8-32-4-3-28-30-32)19(34)16(10)20(35)15(9)22(37)25(11,40)23(38)17(21(18)36)24(27)39/h3-4,7,9,11,18,34-35,38,40H,5-6,8H2,1-2H3,(H2,27,39)(H,29,33)/t9-,11-,18-,25-/m0/s1
InChIKeyJISGBTKZJFRDEE-DQNUIZSNSA-N
XLogP-0.67
TPSA221.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-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

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-(triazol-1-yl)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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741260) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(triazol-1-yl)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-(triazol-1-yl)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-(triazol-1-yl)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)Cn5ccnn5)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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is JISGBTKZJFRDEE-DQNUIZSNSA-N. The full InChI is InChI=1S/C25H25FN6O8/c1-31(2)18-11-6-9-5-10-12(26)7-13(29-14(33)8-32-4-3-28-30-32)19(34)16(10)20(35)15(9)22(37)25(11,40)23(38)17(21(18)36)24(27)39/h3-4,7,9,11,18,34-35,38,40H,5-6,8H2,1-2H3,(H2,27,39)(H,29,33)/t9-,11-,18-,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-(triazol-1-yl)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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of -0.67, 5 rotatable bonds, 6 hydrogen bond donors, and 12 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-(triazol-1-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).