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

C24H24FNO5 — CID 152609042

IUPAC8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(=O)C1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12
InChIInChI=1S/C24H24FNO5/c1-12(27)16-3-2-4-17-18(16)9-14-10-19(22(29)23(30)20(14)21(17)28)24(31)26-11-13-5-7-15(25)8-6-13/h5-8,10,16-18,23,30H,2-4,9,11H2,1H3,(H,26,31)
InChIKeyYZCXUSHGNVGNIB-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.20
Rot. Bonds4

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

8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 152609042) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound Name8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID152609042
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(=O)C1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12
InChIInChI=1S/C24H24FNO5/c1-12(27)16-3-2-4-17-18(16)9-14-10-19(22(29)23(30)20(14)21(17)28)24(31)26-11-13-5-7-15(25)8-6-13/h5-8,10,16-18,23,30H,2-4,9,11H2,1H3,(H,26,31)
InChIKeyYZCXUSHGNVGNIB-UHFFFAOYSA-N
XLogP2.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-tetralin-1-carboxamide
CID 86580227
7-fluoro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-tetralin-1-carboxamide
CID 86580228
4-[[4-[(Z)-4-[2-ethyl-5-[(2-fluoroethylamino)methyl]phenyl]-1-hydroxybut-2-enyl]-2,5-dimethylidene-3-oxocyclohexyl]methyl]-5-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide
CID 88952014
1-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-6-hydroxy-5,7-dioxo-3,4,4a,6,10,10a-hexahydro-2H-benzo[g]quinoline-8-carboxamide
CID 149680476
N-[(4-fluorophenyl)methyl]-6-hydroxy-3,3-dimethyl-5,7-dioxo-2,4,4a,6,10,10a-hexahydro-1H-benzo[g]quinoline-8-carboxamide
CID 149967382
(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
(7R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
CID 150838562
(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-3,10-dioxo-7-propan-2-yl-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
CID 150838563
N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
CID 150860807
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
(7S,8aS)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
CID 151367493
(7R,8aR)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-7-(methoxymethyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
CID 151367494

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 152609042) is 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is CC(=O)C1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12.
What is the InChIKey of 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is YZCXUSHGNVGNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-12(27)16-3-2-4-17-18(16)9-14-10-19(22(29)23(30)20(14)21(17)28)24(31)26-11-13-5-7-15(25)8-6-13/h5-8,10,16-18,23,30H,2-4,9,11H2,1H3,(H,26,31).
What are the key properties of 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 152609042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).