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

C27H22FNO7 — CID 134184742

IUPAC(4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-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(C#Cc5ccccc5F)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C27H22FNO7/c28-17-4-2-1-3-13(17)6-5-12-7-8-18(30)21-16(12)10-14-9-15-11-19(31)22(26(29)35)25(34)27(15,36)24(33)20(14)23(21)32/h1-4,7-8,14-15,19,22,30-32,36H,9-11H2,(H2,29,35)/t14-,15+,19?,22?,27+/m1/s1
InChIKeyBLARZIZFYLDPTH-YLSBJDLOSA-N
MW491.47 g/mol
LogP1.13
Rot. Bonds1

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

(4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184742) has the molecular formula C27H22FNO7 and a molecular weight of 491.47 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-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-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184742
Molecular FormulaC27H22FNO7
Molecular Weight491.47 g/mol
Exact Mass491.14
IUPAC Name(4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-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(C#Cc5ccccc5F)c4C[C@H]3C[C@H]2CC1O
InChIInChI=1S/C27H22FNO7/c28-17-4-2-1-3-13(17)6-5-12-7-8-18(30)21-16(12)10-14-9-15-11-19(31)22(26(29)35)25(34)27(15,36)24(33)20(14)23(21)32/h1-4,7-8,14-15,19,22,30-32,36H,9-11H2,(H2,29,35)/t14-,15+,19?,22?,27+/m1/s1
InChIKeyBLARZIZFYLDPTH-YLSBJDLOSA-N
XLogP1.13
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-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-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184742) is (4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-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-[2-(2-fluorophenyl)ethynyl]-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-[2-(2-fluorophenyl)ethynyl]-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(C#Cc5ccccc5F)c4C[C@H]3C[C@H]2CC1O.
What is the InChIKey of (4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is BLARZIZFYLDPTH-YLSBJDLOSA-N. The full InChI is InChI=1S/C27H22FNO7/c28-17-4-2-1-3-13(17)6-5-12-7-8-18(30)21-16(12)10-14-9-15-11-19(31)22(26(29)35)25(34)27(15,36)24(33)20(14)23(21)32/h1-4,7-8,14-15,19,22,30-32,36H,9-11H2,(H2,29,35)/t14-,15+,19?,22?,27+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 1.13, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-[2-(2-fluorophenyl)ethynyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).