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

C25H20FN3O5 — CID 88923110

IUPAC2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H20FN3O5/c26-21-8-6-18(7-9-21)23(13-16-2-1-3-22(12-16)29(33)34)25(31)28-11-10-17-4-5-19(24(30)27-32)14-20(17)15-28/h1-9,12-14,32H,10-11,15H2,(H,27,30)/b23-13-
InChIKeyDBNMICRZQDYNFV-QRVIBDJDSA-N
MW461.45 g/mol
LogP3.98
Rot. Bonds5

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

2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 88923110) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID88923110
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H20FN3O5/c26-21-8-6-18(7-9-21)23(13-16-2-1-3-22(12-16)29(33)34)25(31)28-11-10-17-4-5-19(24(30)27-32)14-20(17)15-28/h1-9,12-14,32H,10-11,15H2,(H,27,30)/b23-13-
InChIKeyDBNMICRZQDYNFV-QRVIBDJDSA-N
XLogP3.98
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.98
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680244
N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123238274
N-hydroxy-2-[3-(4-methylphenyl)-2-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680168
2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71454842
5-[2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxamide
CID 88923051
5-[3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 72680323
5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 88923055
1-[(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-2,3-dihydroindole-5-carboxamide
CID 88922913
2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123253420
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
CID 108513312
5-[(Z)-2,3-diphenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 88923075
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 30394970

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 88923110) is 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is DBNMICRZQDYNFV-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H20FN3O5/c26-21-8-6-18(7-9-21)23(13-16-2-1-3-22(12-16)29(33)34)25(31)28-11-10-17-4-5-19(24(30)27-32)14-20(17)15-28/h1-9,12-14,32H,10-11,15H2,(H,27,30)/b23-13-.
What are the key properties of 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 88923110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).