N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

C25H28FNO4 — CID 151227518

IUPACN-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)C1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC21
InChIInChI=1S/C25H28FNO4/c1-13(2)17-4-3-5-18-19(17)10-15-11-20(23(29)24(30)21(15)22(18)28)25(31)27-12-14-6-8-16(26)9-7-14/h6-9,11,13,17-19,24,30H,3-5,10,12H2,1-2H3,(H,27,31)
InChIKeyNNOSAYSUWKPXOC-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.27
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 151227518) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID151227518
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)C1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC21
InChIInChI=1S/C25H28FNO4/c1-13(2)17-4-3-5-18-19(17)10-15-11-20(23(29)24(30)21(15)22(18)28)25(31)27-12-14-6-8-16(26)9-7-14/h6-9,11,13,17-19,24,30H,3-5,10,12H2,1-2H3,(H,27,31)
InChIKeyNNOSAYSUWKPXOC-UHFFFAOYSA-N
XLogP3.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 151227518) is N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is CC(C)C1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is NNOSAYSUWKPXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-13(2)17-4-3-5-18-19(17)10-15-11-20(23(29)24(30)21(15)22(18)28)25(31)27-12-14-6-8-16(26)9-7-14/h6-9,11,13,17-19,24,30H,3-5,10,12H2,1-2H3,(H,27,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-8-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 151227518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).