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

C24H24FN7O8 — CID 59293060

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(tetrazol-2-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)Cn5ncnn5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C24H24FN7O8/c1-31(2)17-10-4-8-3-9-11(25)5-12(29-13(33)6-32-28-7-27-30-32)18(34)15(9)19(35)14(8)21(37)24(10,40)22(38)16(20(17)36)23(26)39/h5,7-8,10,17,34-35,38,40H,3-4,6H2,1-2H3,(H2,26,39)(H,29,33)/t8-,10-,17-,24-/m0/s1
InChIKeyFFTLKVHGIMXPRD-SUUIHLIUSA-N
MW557.50 g/mol
LogP-1.27
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(tetrazol-2-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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59293060) has the molecular formula C24H24FN7O8 and a molecular weight of 557.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(tetrazol-2-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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59293060
Molecular FormulaC24H24FN7O8
Molecular Weight557.50 g/mol
Exact Mass557.17
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(tetrazol-2-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)Cn5ncnn5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C24H24FN7O8/c1-31(2)17-10-4-8-3-9-11(25)5-12(29-13(33)6-32-28-7-27-30-32)18(34)15(9)19(35)14(8)21(37)24(10,40)22(38)16(20(17)36)23(26)39/h5,7-8,10,17,34-35,38,40H,3-4,6H2,1-2H3,(H2,26,39)(H,29,33)/t8-,10-,17-,24-/m0/s1
InChIKeyFFTLKVHGIMXPRD-SUUIHLIUSA-N
XLogP-1.27
TPSA234.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 5-1.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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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-(tetrazol-2-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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59293060) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(tetrazol-2-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-(tetrazol-2-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-(tetrazol-2-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)Cn5ncnn5)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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FFTLKVHGIMXPRD-SUUIHLIUSA-N. The full InChI is InChI=1S/C24H24FN7O8/c1-31(2)17-10-4-8-3-9-11(25)5-12(29-13(33)6-32-28-7-27-30-32)18(34)15(9)19(35)14(8)21(37)24(10,40)22(38)16(20(17)36)23(26)39/h5,7-8,10,17,34-35,38,40H,3-4,6H2,1-2H3,(H2,26,39)(H,29,33)/t8-,10-,17-,24-/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-(tetrazol-2-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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 557.50 g/mol, XLogP of -1.27, 5 rotatable bonds, 6 hydrogen bond donors, and 13 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-(tetrazol-2-yl)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59293060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).