(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H24F2N2O7 — CID 10119065

IUPAC(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(F)cc5F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H24F2N2O7/c1-31(2)21-15-8-10-7-14-12(13-4-3-11(28)9-16(13)29)5-6-17(32)19(14)22(33)18(10)24(35)27(15,38)25(36)20(23(21)34)26(30)37/h3-6,9-10,15,18,20-21,32,38H,7-8H2,1-2H3,(H2,30,37)/t10-,15-,18?,20?,21-,27-/m0/s1
InChIKeyUIEIZDXVCHBXSZ-BGIFROGYSA-N
MW526.49 g/mol
LogP0.81
Rot. Bonds3

About (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10119065) has the molecular formula C27H24F2N2O7 and a molecular weight of 526.49 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10119065
Molecular FormulaC27H24F2N2O7
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(F)cc5F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H24F2N2O7/c1-31(2)21-15-8-10-7-14-12(13-4-3-11(28)9-16(13)29)5-6-17(32)19(14)22(33)18(10)24(35)27(15,38)25(36)20(23(21)34)26(30)37/h3-6,9-10,15,18,20-21,32,38H,7-8H2,1-2H3,(H2,30,37)/t10-,15-,18?,20?,21-,27-/m0/s1
InChIKeyUIEIZDXVCHBXSZ-BGIFROGYSA-N
XLogP0.81
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

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CID 44246715
(2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione;ethanol;hydrate;hydrochloride
CID 54416523
4-(Dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 17756786
11a-Hydroxytetracycline
CID 122391248
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246710
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 44246714
4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 44247471
(2E,4S,4aR,5S,5aR,6S,12aS)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methyl-5,6,10,11,12a-pentakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione
CID 57004235
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733792
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54686890

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10119065) is (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(F)cc5F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is UIEIZDXVCHBXSZ-BGIFROGYSA-N. The full InChI is InChI=1S/C27H24F2N2O7/c1-31(2)21-15-8-10-7-14-12(13-4-3-11(28)9-16(13)29)5-6-17(32)19(14)22(33)18(10)24(35)27(15,38)25(36)20(23(21)34)26(30)37/h3-6,9-10,15,18,20-21,32,38H,7-8H2,1-2H3,(H2,30,37)/t10-,15-,18?,20?,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10119065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).