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

C25H20FNO7 — CID 90804522

IUPAC(4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C25H20FNO7/c26-13-3-1-10(2-4-13)14-5-6-16(28)19-15(14)8-11-7-12-9-17(29)20(24(27)33)23(32)25(12,34)22(31)18(11)21(19)30/h1-6,11-12,18,20,28,34H,7-9H2,(H2,27,33)/t11-,12+,18?,20?,25+/m1/s1
InChIKeyVCRYFOTUGYYMCS-XCEOKVANSA-N
MW465.43 g/mol
LogP1.13
Rot. Bonds2

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

(4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90804522) has the molecular formula C25H20FNO7 and a molecular weight of 465.43 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90804522
Molecular FormulaC25H20FNO7
Molecular Weight465.43 g/mol
Exact Mass465.12
IUPAC Name(4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C25H20FNO7/c26-13-3-1-10(2-4-13)14-5-6-16(28)19-15(14)8-11-7-12-9-17(29)20(24(27)33)23(32)25(12,34)22(31)18(11)21(19)30/h1-6,11-12,18,20,28,34H,7-9H2,(H2,27,33)/t11-,12+,18?,20?,25+/m1/s1
InChIKeyVCRYFOTUGYYMCS-XCEOKVANSA-N
XLogP1.13
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-7-(4-fluorophenyl)-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

4-Keto-ATC
CID 54675781
4-Dedimethylamino-4-oxo-anhydrotetracycline
CID 122706347
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 73707525
(12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-2-carboxamide
CID 54719888
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 9827591
(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
(4R,4aR,5aS,12aR)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10481979
(4S,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56967705
(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627514
(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627566
4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride
CID 58627700
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647381

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90804522) is (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VCRYFOTUGYYMCS-XCEOKVANSA-N. The full InChI is InChI=1S/C25H20FNO7/c26-13-3-1-10(2-4-13)14-5-6-16(28)19-15(14)8-11-7-12-9-17(29)20(24(27)33)23(32)25(12,34)22(31)18(11)21(19)30/h1-6,11-12,18,20,28,34H,7-9H2,(H2,27,33)/t11-,12+,18?,20?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90804522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).