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

C24H21FN2O7 — CID 134185004

IUPAC(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-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)nc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C24H21FN2O7/c25-16-4-1-9(8-27-16)12-2-3-14(28)18-13(12)6-10-5-11-7-15(29)19(23(26)33)22(32)24(11,34)21(31)17(10)20(18)30/h1-4,8,10-11,15,19,28-30,34H,5-7H2,(H2,26,33)/t10-,11+,15?,19?,24+/m1/s1
InChIKeyIUFTZUMYLKLFFG-VORSRMBQSA-N
MW468.44 g/mol
LogP0.79
Rot. Bonds2

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

(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134185004) has the molecular formula C24H21FN2O7 and a molecular weight of 468.44 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134185004
Molecular FormulaC24H21FN2O7
Molecular Weight468.44 g/mol
Exact Mass468.13
IUPAC Name(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-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)nc5)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C24H21FN2O7/c25-16-4-1-9(8-27-16)12-2-3-14(28)18-13(12)6-10-5-11-7-15(29)19(23(26)33)22(32)24(11,34)21(31)17(10)20(18)30/h1-4,8,10-11,15,19,28-30,34H,5-7H2,(H2,26,33)/t10-,11+,15?,19?,24+/m1/s1
InChIKeyIUFTZUMYLKLFFG-VORSRMBQSA-N
XLogP0.79
TPSA171.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134185004) is (4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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)nc5)c4C[C@H]3C[C@H]2CC1O.
What is the InChIKey of (4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is IUFTZUMYLKLFFG-VORSRMBQSA-N. The full InChI is InChI=1S/C24H21FN2O7/c25-16-4-1-9(8-27-16)12-2-3-14(28)18-13(12)6-10-5-11-7-15(29)19(23(26)33)22(32)24(11,34)21(31)17(10)20(18)30/h1-4,8,10-11,15,19,28-30,34H,5-7H2,(H2,26,33)/t10-,11+,15?,19?,24+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 0.79, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(6-fluoro-3-pyridinyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134185004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).