(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C25H22FNO7 — CID 134184824

IUPAC(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C25H22FNO7/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/h1-6,11-12,17,20,28-30,34H,7-9H2,(H2,27,33)/t11-,12+,17?,20?,25+/m1/s1
InChIKeyQDLOBVMAEGUDLF-IERROFHHSA-N
MW467.45 g/mol
LogP1.39
Rot. Bonds2

About (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184824) has the molecular formula C25H22FNO7 and a molecular weight of 467.45 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184824
Molecular FormulaC25H22FNO7
Molecular Weight467.45 g/mol
Exact Mass467.14
IUPAC Name(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C25H22FNO7/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/h1-6,11-12,17,20,28-30,34H,7-9H2,(H2,27,33)/t11-,12+,17?,20?,25+/m1/s1
InChIKeyQDLOBVMAEGUDLF-IERROFHHSA-N
XLogP1.39
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-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

(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185006
(4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184678
(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184943
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184543
(4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184689
(4aS,5aR,12aR)-7-[2-(4-aminophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184721
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134183641
(4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184999
(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184282
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7,9-bis(prop-1-ynyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184869
7-(2,4-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722454

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184824) is (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@H]2CC1O.
What is the InChIKey of (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is QDLOBVMAEGUDLF-IERROFHHSA-N. The full InChI is InChI=1S/C25H22FNO7/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/h1-6,11-12,17,20,28-30,34H,7-9H2,(H2,27,33)/t11-,12+,17?,20?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 467.45 g/mol, XLogP of 1.39, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).