(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H25FN2O7 — CID 54686890

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-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)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H25FN2O7/c1-30(2)21-16-10-12-9-15-14(11-3-5-13(28)6-4-11)7-8-17(31)19(15)22(32)18(12)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h3-8,12,16,21,31-32,35,37H,9-10H2,1-2H3,(H2,29,36)/t12-,16-,21-,27-/m0/s1
InChIKeyQRTSHSXPYXKPOI-GIILHLCXSA-N
MW508.50 g/mol
LogP1.77
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54686890) has the molecular formula C27H25FN2O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54686890
Molecular FormulaC27H25FN2O7
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-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)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H25FN2O7/c1-30(2)21-16-10-12-9-15-14(11-3-5-13(28)6-4-11)7-8-17(31)19(15)22(32)18(12)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h3-8,12,16,21,31-32,35,37H,9-10H2,1-2H3,(H2,29,36)/t12-,16-,21-,27-/m0/s1
InChIKeyQRTSHSXPYXKPOI-GIILHLCXSA-N
XLogP1.77
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-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-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54686890) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-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)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QRTSHSXPYXKPOI-GIILHLCXSA-N. The full InChI is InChI=1S/C27H25FN2O7/c1-30(2)21-16-10-12-9-15-14(11-3-5-13(28)6-4-11)7-8-17(31)19(15)22(32)18(12)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h3-8,12,16,21,31-32,35,37H,9-10H2,1-2H3,(H2,29,36)/t12-,16-,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 1.77, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54686890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).