4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid

C26H26FN3O4 — CID 123337478

IUPAC4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cn1c(O)c2n(c1=O)Cc1c(c3ccccc3n1Cc1ccc(F)cc1)C2
InChIInChI=1S/C26H26FN3O4/c1-26(2,12-23(31)32)15-30-24(33)21-11-19-18-5-3-4-6-20(18)28(22(19)14-29(21)25(30)34)13-16-7-9-17(27)10-8-16/h3-10,33H,11-15H2,1-2H3,(H,31,32)
InChIKeyNEKAPAMKUUAFEB-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.95
Rot. Bonds6

About 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid

4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid (PubChem CID 123337478) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid
PubChem CID123337478
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cn1c(O)c2n(c1=O)Cc1c(c3ccccc3n1Cc1ccc(F)cc1)C2
InChIInChI=1S/C26H26FN3O4/c1-26(2,12-23(31)32)15-30-24(33)21-11-19-18-5-3-4-6-20(18)28(22(19)14-29(21)25(30)34)13-16-7-9-17(27)10-8-16/h3-10,33H,11-15H2,1-2H3,(H,31,32)
InChIKeyNEKAPAMKUUAFEB-UHFFFAOYSA-N
XLogP3.95
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
CID 123611636
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
CID 123397230
tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 118103551
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
CID 159396948
ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 145194438
9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 118096947
N-tert-butyl-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46861008
1-[(4-fluorophenyl)methyl]-3-hydroxyquinazoline-2,4-dione
CID 52936428

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid (CID 123337478) is 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cn1c(O)c2n(c1=O)Cc1c(c3ccccc3n1Cc1ccc(F)cc1)C2.
What is the InChIKey of 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NEKAPAMKUUAFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-26(2,12-23(31)32)15-30-24(33)21-11-19-18-5-3-4-6-20(18)28(22(19)14-29(21)25(30)34)13-16-7-9-17(27)10-8-16/h3-10,33H,11-15H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid?
4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid has a molecular weight of 463.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 123337478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).