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

C27H25FN2O7 — CID 102029547

IUPAC(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-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)cccc4[C@H](c4ccccc4F)[C@H]3C[C@@H]12
InChIInChI=1S/C27H25FN2O7/c1-30(2)21-14-10-13-17(11-6-3-4-8-15(11)28)12-7-5-9-16(31)18(12)22(32)19(13)24(34)27(14,37)25(35)20(23(21)33)26(29)36/h3-9,13-14,17,21,31-32,35,37H,10H2,1-2H3,(H2,29,36)/t13-,14+,17+,21+,27+/m1/s1
InChIKeyWOMLIQJTSDOEDA-GSJBZHNDSA-N
MW508.50 g/mol
LogP1.69
Rot. Bonds3

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

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 102029547) has the molecular formula C27H25FN2O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-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,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID102029547
Molecular FormulaC27H25FN2O7
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-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)cccc4[C@H](c4ccccc4F)[C@H]3C[C@@H]12
InChIInChI=1S/C27H25FN2O7/c1-30(2)21-14-10-13-17(11-6-3-4-8-15(11)28)12-7-5-9-16(31)18(12)22(32)19(13)24(34)27(14,37)25(35)20(23(21)33)26(29)36/h3-9,13-14,17,21,31-32,35,37H,10H2,1-2H3,(H2,29,36)/t13-,14+,17+,21+,27+/m1/s1
InChIKeyWOMLIQJTSDOEDA-GSJBZHNDSA-N
XLogP1.69
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 ≤ 51.69
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,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-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

Related Compounds

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680508
(4S,4aS,5aR,6S,12aR)-6-(3,5-difluorophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740241
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59293030
(1S,4aR,11R,11aR,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7-tetrahydroxy-11-phenyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;rubidium(1+)
CID 173480809
(4S,4aS,5aR,6S,12aR)-1,10,11,12a-tetrahydroxy-4,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59331793
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504977
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-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,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 102029547) is (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-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,6R,12aR)-4-(dimethylamino)-6-(2-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,6R,12aR)-4-(dimethylamino)-6-(2-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)cccc4[C@H](c4ccccc4F)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WOMLIQJTSDOEDA-GSJBZHNDSA-N. The full InChI is InChI=1S/C27H25FN2O7/c1-30(2)21-14-10-13-17(11-6-3-4-8-15(11)28)12-7-5-9-16(31)18(12)22(32)19(13)24(34)27(14,37)25(35)20(23(21)33)26(29)36/h3-9,13-14,17,21,31-32,35,37H,10H2,1-2H3,(H2,29,36)/t13-,14+,17+,21+,27+/m1/s1.
What are the key properties of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-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 1.69, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 102029547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).