2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide

C22H24FN3O3 — CID 153322706

IUPAC2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide
SMILESO=C(Cc1ccc2c(c1)CN(C(=O)CN[C@H]1C[C@@H]1c1ccc(F)cc1)CC2)NO
InChIInChI=1S/C22H24FN3O3/c23-18-5-3-16(4-6-18)19-11-20(19)24-12-22(28)26-8-7-15-2-1-14(9-17(15)13-26)10-21(27)25-29/h1-6,9,19-20,24,29H,7-8,10-13H2,(H,25,27)/t19-,20+/m1/s1
InChIKeyCVXKLBYUNVXMFM-UXHICEINSA-N
MW397.45 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide

2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide (PubChem CID 153322706) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide
PubChem CID153322706
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide
SMILESO=C(Cc1ccc2c(c1)CN(C(=O)CN[C@H]1C[C@@H]1c1ccc(F)cc1)CC2)NO
InChIInChI=1S/C22H24FN3O3/c23-18-5-3-16(4-6-18)19-11-20(19)24-12-22(28)26-8-7-15-2-1-14(9-17(15)13-26)10-21(27)25-29/h1-6,9,19-20,24,29H,7-8,10-13H2,(H,25,27)/t19-,20+/m1/s1
InChIKeyCVXKLBYUNVXMFM-UXHICEINSA-N
XLogP1.90
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.90
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

2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone
CID 158545297
N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155618906
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 90654168
5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 145139053
1-(4-methylpiperazin-1-yl)-2-[[(1S)-2-[4-(2-phenylethyl)phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 71811172
2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 58486500
2-[[2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56960901
2-[[(1S,2R)-2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67449223
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide (CID 153322706) is 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide is O=C(Cc1ccc2c(c1)CN(C(=O)CN[C@H]1C[C@@H]1c1ccc(F)cc1)CC2)NO.
What is the InChIKey of 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide?
The InChIKey is CVXKLBYUNVXMFM-UXHICEINSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-18-5-3-16(4-6-18)19-11-20(19)24-12-22(28)26-8-7-15-2-1-14(9-17(15)13-26)10-21(27)25-29/h1-6,9,19-20,24,29H,7-8,10-13H2,(H,25,27)/t19-,20+/m1/s1.
What are the key properties of 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide?
2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide has a molecular weight of 397.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 153322706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).