(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

C27H24F2N2O7 — CID 54740241

IUPAC(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
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](c4cc(F)cc(F)c4)[C@H]3C[C@@H]12
InChIInChI=1S/C27H24F2N2O7/c1-31(2)21-15-9-14-17(10-6-11(28)8-12(29)7-10)13-4-3-5-16(32)18(13)22(33)19(14)24(35)27(15,38)25(36)20(23(21)34)26(30)37/h3-8,14-15,17,21,32-33,36,38H,9H2,1-2H3,(H2,30,37)/t14-,15+,17+,21+,27+/m1/s1
InChIKeyNWBFBTHXBYXTPI-CYXIMNPOSA-N
MW526.49 g/mol
LogP1.83
Rot. Bonds3

About (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

(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 (PubChem CID 54740241) has the molecular formula C27H24F2N2O7 and a molecular weight of 526.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54740241
Molecular FormulaC27H24F2N2O7
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name(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
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](c4cc(F)cc(F)c4)[C@H]3C[C@@H]12
InChIInChI=1S/C27H24F2N2O7/c1-31(2)21-15-9-14-17(10-6-11(28)8-12(29)7-10)13-4-3-5-16(32)18(13)22(33)19(14)24(35)27(15,38)25(36)20(23(21)34)26(30)37/h3-8,14-15,17,21,32-33,36,38H,9H2,1-2H3,(H2,30,37)/t14-,15+,17+,21+,27+/m1/s1
InChIKeyNWBFBTHXBYXTPI-CYXIMNPOSA-N
XLogP1.83
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 51.83
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,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 with MolForge

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Related Compounds

(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
(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,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)-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
(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742644
(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
4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67602025
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,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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](c4cc(F)cc(F)c4)[C@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NWBFBTHXBYXTPI-CYXIMNPOSA-N. The full InChI is InChI=1S/C27H24F2N2O7/c1-31(2)21-15-9-14-17(10-6-11(28)8-12(29)7-10)13-4-3-5-16(32)18(13)22(33)19(14)24(35)27(15,38)25(36)20(23(21)34)26(30)37/h3-8,14-15,17,21,32-33,36,38H,9H2,1-2H3,(H2,30,37)/t14-,15+,17+,21+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.49 g/mol, XLogP of 1.83, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54740241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).