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

C26H30FNO4 — CID 150860807

IUPACN-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)CC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12
InChIInChI=1S/C26H30FNO4/c1-14(2)10-16-4-3-5-19-20(16)11-17-12-21(24(30)25(31)22(17)23(19)29)26(32)28-13-15-6-8-18(27)9-7-15/h6-9,12,14,16,19-20,25,31H,3-5,10-11,13H2,1-2H3,(H,28,32)
InChIKeyKRZBXWPNGZOULV-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.66
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 150860807) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID150860807
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC NameN-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)CC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12
InChIInChI=1S/C26H30FNO4/c1-14(2)10-16-4-3-5-19-20(16)11-17-12-21(24(30)25(31)22(17)23(19)29)26(32)28-13-15-6-8-18(27)9-7-15/h6-9,12,14,16,19-20,25,31H,3-5,10-11,13H2,1-2H3,(H,28,32)
InChIKeyKRZBXWPNGZOULV-UHFFFAOYSA-N
XLogP3.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.66
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 N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of 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) is N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is CC(C)CC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is KRZBXWPNGZOULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-14(2)10-16-4-3-5-19-20(16)11-17-12-21(24(30)25(31)22(17)23(19)29)26(32)28-13-15-6-8-18(27)9-7-15/h6-9,12,14,16,19-20,25,31H,3-5,10-11,13H2,1-2H3,(H,28,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
N-[(4-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 3.66, 5 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-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 150860807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).