(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H24FNO7 — CID 90819863

IUPAC(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-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]3Cc4ccc(CCc5ccc(F)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H24FNO7/c28-17-7-2-12(3-8-17)1-4-13-5-6-14-9-15-10-16-11-18(30)21(26(29)35)25(34)27(16,36)24(33)20(15)23(32)19(14)22(13)31/h2-3,5-8,15-16,20-21,31,36H,1,4,9-11H2,(H2,29,35)/t15-,16-,20?,21?,27-/m0/s1
InChIKeyAMWVICGFGGMKLM-NXTDQSLHSA-N
MW493.49 g/mol
LogP1.25
Rot. Bonds4

About (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90819863) has the molecular formula C27H24FNO7 and a molecular weight of 493.49 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90819863
Molecular FormulaC27H24FNO7
Molecular Weight493.49 g/mol
Exact Mass493.15
IUPAC Name(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-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]3Cc4ccc(CCc5ccc(F)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H24FNO7/c28-17-7-2-12(3-8-17)1-4-13-5-6-14-9-15-10-16-11-18(30)21(26(29)35)25(34)27(16,36)24(33)20(15)23(32)19(14)22(13)31/h2-3,5-8,15-16,20-21,31,36H,1,4,9-11H2,(H2,29,35)/t15-,16-,20?,21?,27-/m0/s1
InChIKeyAMWVICGFGGMKLM-NXTDQSLHSA-N
XLogP1.25
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.25
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)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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

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
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10208985
(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10459853
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90819863) is (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-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)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-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]3Cc4ccc(CCc5ccc(F)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is AMWVICGFGGMKLM-NXTDQSLHSA-N. The full InChI is InChI=1S/C27H24FNO7/c28-17-7-2-12(3-8-17)1-4-13-5-6-14-9-15-10-16-11-18(30)21(26(29)35)25(34)27(16,36)24(33)20(15)23(32)19(14)22(13)31/h2-3,5-8,15-16,20-21,31,36H,1,4,9-11H2,(H2,29,35)/t15-,16-,20?,21?,27-/m0/s1.
What are the key properties of (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90819863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).