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

C27H25FN2O5 — CID 71454842

IUPAC2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H25FN2O5/c1-34-23-10-7-19(25(15-23)35-2)14-24(18-5-8-22(28)9-6-18)27(32)30-12-11-17-3-4-20(26(31)29-33)13-21(17)16-30/h3-10,13-15,33H,11-12,16H2,1-2H3,(H,29,31)/b24-14+
InChIKeyXDJXADSPEOZUTL-ZVHZXABRSA-N
MW476.50 g/mol
LogP4.09
Rot. Bonds6

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

2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 71454842) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID71454842
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H25FN2O5/c1-34-23-10-7-19(25(15-23)35-2)14-24(18-5-8-22(28)9-6-18)27(32)30-12-11-17-3-4-20(26(31)29-33)13-21(17)16-30/h3-10,13-15,33H,11-12,16H2,1-2H3,(H,29,31)/b24-14+
InChIKeyXDJXADSPEOZUTL-ZVHZXABRSA-N
XLogP4.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680244
2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123253420
N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123238274
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
5-[2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxamide
CID 88923051
2-[4-[3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 72679741
4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide
CID 175338873
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-dimethoxybenzamide
CID 16942883
1-[(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-2,3-dihydroindole-5-carboxamide
CID 88922913
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 71454842) is 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is XDJXADSPEOZUTL-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-34-23-10-7-19(25(15-23)35-2)14-24(18-5-8-22(28)9-6-18)27(32)30-12-11-17-3-4-20(26(31)29-33)13-21(17)16-30/h3-10,13-15,33H,11-12,16H2,1-2H3,(H,29,31)/b24-14+.
What are the key properties of 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 71454842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).