(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H25FN4O7 — CID 90999326

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-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(-c5cn6cc(F)ccc6n5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H25FN4O7/c1-32(2)22-15-8-11-7-14-13(16-10-33-9-12(29)3-6-18(33)31-16)4-5-17(34)20(14)23(35)19(11)25(37)28(15,40)26(38)21(24(22)36)27(30)39/h3-6,9-11,15,21-22,34-35,40H,7-8H2,1-2H3,(H2,30,39)/t11-,15-,21?,22-,28-/m0/s1
InChIKeyKHILXUVUEOWVAN-VHVYWXBMSA-N
MW548.53 g/mol
LogP0.79
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 90999326) has the molecular formula C28H25FN4O7 and a molecular weight of 548.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID90999326
Molecular FormulaC28H25FN4O7
Molecular Weight548.53 g/mol
Exact Mass548.17
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-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(-c5cn6cc(F)ccc6n5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H25FN4O7/c1-32(2)22-15-8-11-7-14-13(16-10-33-9-12(29)3-6-18(33)31-16)4-5-17(34)20(14)23(35)19(11)25(37)28(15,40)26(38)21(24(22)36)27(30)39/h3-6,9-11,15,21-22,34-35,40H,7-8H2,1-2H3,(H2,30,39)/t11-,15-,21?,22-,28-/m0/s1
InChIKeyKHILXUVUEOWVAN-VHVYWXBMSA-N
XLogP0.79
TPSA175.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-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-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 90999326) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-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(-c5cn6cc(F)ccc6n5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KHILXUVUEOWVAN-VHVYWXBMSA-N. The full InChI is InChI=1S/C28H25FN4O7/c1-32(2)22-15-8-11-7-14-13(16-10-33-9-12(29)3-6-18(33)31-16)4-5-17(34)20(14)23(35)19(11)25(37)28(15,40)26(38)21(24(22)36)27(30)39/h3-6,9-11,15,21-22,34-35,40H,7-8H2,1-2H3,(H2,30,39)/t11-,15-,21?,22-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90999326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).