4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide

C29H32FN3O2 — CID 162648144

IUPAC4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CCCN2CCc3cc(CN[C@H]4C[C@@H]4c4ccc(F)cc4)ccc3C2)cc1
InChIInChI=1S/C29H32FN3O2/c30-26-11-9-22(10-12-26)27-17-28(27)31-18-21-5-8-25-19-33(15-13-24(25)16-21)14-1-2-20-3-6-23(7-4-20)29(34)32-35/h3-12,16,27-28,31,35H,1-2,13-15,17-19H2,(H,32,34)/t27-,28+/m1/s1
InChIKeyONJAKTJSPHBUNM-IZLXSDGUSA-N
MW473.59 g/mol
LogP4.58
Rot. Bonds9

About 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide

4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide (PubChem CID 162648144) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide
PubChem CID162648144
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CCCN2CCc3cc(CN[C@H]4C[C@@H]4c4ccc(F)cc4)ccc3C2)cc1
InChIInChI=1S/C29H32FN3O2/c30-26-11-9-22(10-12-26)27-17-28(27)31-18-21-5-8-25-19-33(15-13-24(25)16-21)14-1-2-20-3-6-23(7-4-20)29(34)32-35/h3-12,16,27-28,31,35H,1-2,13-15,17-19H2,(H,32,34)/t27-,28+/m1/s1
InChIKeyONJAKTJSPHBUNM-IZLXSDGUSA-N
XLogP4.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
N-hydroxy-2-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60168030
2-[(E)-2,3-diphenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198453
2-[(E)-3-(4-fluorophenyl)-2-(4-methylphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198519
2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71449487
2-benzyl-N-hydroxy-3-methyl-1,4-dihydrophthalazine-6-carboxamide
CID 155598311
2-cyclobutyl-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598513
N-(1-(4-phenylbutyl)piperidin-4-yl)-2-naphthamide
CID 44426510
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 2729502
2-(1-Benzoylpiperidin-4-ylidene)-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}acetamide
CID 9847583

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide?
The IUPAC name of 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide (CID 162648144) is 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide is O=C(NO)c1ccc(CCCN2CCc3cc(CN[C@H]4C[C@@H]4c4ccc(F)cc4)ccc3C2)cc1.
What is the InChIKey of 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide?
The InChIKey is ONJAKTJSPHBUNM-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H32FN3O2/c30-26-11-9-22(10-12-26)27-17-28(27)31-18-21-5-8-25-19-33(15-13-24(25)16-21)14-1-2-20-3-6-23(7-4-20)29(34)32-35/h3-12,16,27-28,31,35H,1-2,13-15,17-19H2,(H,32,34)/t27-,28+/m1/s1.
What are the key properties of 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide?
4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide has a molecular weight of 473.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-N-hydroxybenzamide is sourced from PubChem (CID 162648144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).