(6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

C23H23F2NO4 — CID 150447634

IUPAC(6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESC[C@@H]1CC[C@@H]2CC3=C(C(=O)C2C1)C(O)C(=O)C(C(=O)NCc1ccc(F)cc1F)=C3
InChIInChI=1S/C23H23F2NO4/c1-11-2-3-12-7-14-8-17(21(28)22(29)19(14)20(27)16(12)6-11)23(30)26-10-13-4-5-15(24)9-18(13)25/h4-5,8-9,11-12,16,22,29H,2-3,6-7,10H2,1H3,(H,26,30)/t11-,12-,16?,22?/m1/s1
InChIKeyHNCJVEYBYDCHFG-CGTLDIDFSA-N
MW415.44 g/mol
LogP2.77
Rot. Bonds3

About (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

(6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 150447634) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound Name(6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID150447634
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESC[C@@H]1CC[C@@H]2CC3=C(C(=O)C2C1)C(O)C(=O)C(C(=O)NCc1ccc(F)cc1F)=C3
InChIInChI=1S/C23H23F2NO4/c1-11-2-3-12-7-14-8-17(21(28)22(29)19(14)20(27)16(12)6-11)23(30)26-10-13-4-5-15(24)9-18(13)25/h4-5,8-9,11-12,16,22,29H,2-3,6-7,10H2,1H3,(H,26,30)/t11-,12-,16?,22?/m1/s1
InChIKeyHNCJVEYBYDCHFG-CGTLDIDFSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 150447634) is (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is C[C@@H]1CC[C@@H]2CC3=C(C(=O)C2C1)C(O)C(=O)C(C(=O)NCc1ccc(F)cc1F)=C3.
What is the InChIKey of (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is HNCJVEYBYDCHFG-CGTLDIDFSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-11-2-3-12-7-14-8-17(21(28)22(29)19(14)20(27)16(12)6-11)23(30)26-10-13-4-5-15(24)9-18(13)25/h4-5,8-9,11-12,16,22,29H,2-3,6-7,10H2,1H3,(H,26,30)/t11-,12-,16?,22?/m1/s1.
What are the key properties of (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
(6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-methyl-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 150447634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).