2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H22F2N2O4 — CID 71458474

IUPAC2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)ccc1F
InChIInChI=1S/C26H22F2N2O4/c1-34-24-13-16(2-9-23(24)28)12-22(18-5-7-21(27)8-6-18)26(32)30-11-10-17-3-4-19(25(31)29-33)14-20(17)15-30/h2-9,12-14,33H,10-11,15H2,1H3,(H,29,31)/b22-12+
InChIKeyUGXPRBJFCBDVJS-WSDLNYQXSA-N
MW464.47 g/mol
LogP4.22
Rot. Bonds5

About 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 71458474) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID71458474
Molecular FormulaC26H22F2N2O4
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)ccc1F
InChIInChI=1S/C26H22F2N2O4/c1-34-24-13-16(2-9-23(24)28)12-22(18-5-7-21(27)8-6-18)26(32)30-11-10-17-3-4-19(25(31)29-33)14-20(17)15-30/h2-9,12-14,33H,10-11,15H2,1H3,(H,29,31)/b22-12+
InChIKeyUGXPRBJFCBDVJS-WSDLNYQXSA-N
XLogP4.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198521
N-hydroxy-2-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198648
2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71454842
2-[(3,5-Dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-[(2-imino-1,3-oxazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572353
N-hydroxy-4-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 167238165
Biphenyl-4-yl[4-(3-methoxybenzyl)piperazin-1-yl]methanone
CID 1361220
3-methoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 9799726
3-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11443944
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217637
2-(2-Pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217638
N-(3-Methoxybenzyl)-N,3'-dimethylbiphenyl-4-carboxamide
CID 56933897
N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389495

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 71458474) is 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)ccc1F.
What is the InChIKey of 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is UGXPRBJFCBDVJS-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c1-34-24-13-16(2-9-23(24)28)12-22(18-5-7-21(27)8-6-18)26(32)30-11-10-17-3-4-19(25(31)29-33)14-20(17)15-30/h2-9,12-14,33H,10-11,15H2,1H3,(H,29,31)/b22-12+.
What are the key properties of 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 71458474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).