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

C25H20FNO7 — CID 58647522

IUPAC(4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@H]2CC1=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/h1-6,11-12,28,30,32,34H,7-9H2,(H2,27,33)/t11-,12+,25+/m1/s1
InChIKeyDBIPSKZRVZCQDJ-FIRCGALFSA-N
MW465.43 g/mol
LogP2.23
Rot. Bonds2

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

(4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647522) has the molecular formula C25H20FNO7 and a molecular weight of 465.43 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647522
Molecular FormulaC25H20FNO7
Molecular Weight465.43 g/mol
Exact Mass465.12
IUPAC Name(4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@H]2CC1=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/h1-6,11-12,28,30,32,34H,7-9H2,(H2,27,33)/t11-,12+,25+/m1/s1
InChIKeyDBIPSKZRVZCQDJ-FIRCGALFSA-N
XLogP2.23
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647522) is (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)cc5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DBIPSKZRVZCQDJ-FIRCGALFSA-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/h1-6,11-12,28,30,32,34H,7-9H2,(H2,27,33)/t11-,12+,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 2.23, 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)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).