1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline

C32H38Cl2F2N6O2 — CID 162078266

IUPAC1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline
SMILESClCC1CO1.Fc1ccc2ccnc(N3CCNCC3)c2c1.OC(CCl)CN1CCN(c2nccc3ccc(F)cc23)CC1
InChIInChI=1S/C16H19ClFN3O.C13H14FN3.C3H5ClO/c17-10-14(22)11-20-5-7-21(8-6-20)16-15-9-13(18)2-1-12(15)3-4-19-16;14-11-2-1-10-3-4-16-13(12(10)9-11)17-7-5-15-6-8-17;4-1-3-2-5-3/h1-4,9,14,22H,5-8,10-11H2;1-4,9,15H,5-8H2;3H,1-2H2
InChIKeyZBZNZZTWOUYXOQ-UHFFFAOYSA-N
MW647.60 g/mol
LogP4.50
Rot. Bonds6

About 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline

1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline (PubChem CID 162078266) has the molecular formula C32H38Cl2F2N6O2 and a molecular weight of 647.60 g/mol. Its IUPAC name is 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline
PubChem CID162078266
Molecular FormulaC32H38Cl2F2N6O2
Molecular Weight647.60 g/mol
Exact Mass646.24
IUPAC Name1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline
SMILESClCC1CO1.Fc1ccc2ccnc(N3CCNCC3)c2c1.OC(CCl)CN1CCN(c2nccc3ccc(F)cc23)CC1
InChIInChI=1S/C16H19ClFN3O.C13H14FN3.C3H5ClO/c17-10-14(22)11-20-5-7-21(8-6-20)16-15-9-13(18)2-1-12(15)3-4-19-16;14-11-2-1-10-3-4-16-13(12(10)9-11)17-7-5-15-6-8-17;4-1-3-2-5-3/h1-4,9,14,22H,5-8,10-11H2;1-4,9,15H,5-8H2;3H,1-2H2
InChIKeyZBZNZZTWOUYXOQ-UHFFFAOYSA-N
XLogP4.50
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417730
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
CID 121429780
1-(3,6-difluorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol
CID 142425581
1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
CID 121415522
7-methoxy-1-piperazin-1-ylisoquinoline
CID 23155836
1-(1,4-diazepan-1-yl)-7-methylisoquinoline
CID 82570872
1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol
CID 106542538
(2R)-2-(4-bromophenyl)-4-(7-fluoroisoquinolin-1-yl)morpholine
CID 97077681
2-(chloromethyl)-4-(7-methoxyisoquinolin-1-yl)morpholine
CID 106542980
1-[(4-fluorophenyl)methyl]-2-methyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 126720421
4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline
CID 157395465

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline?
The IUPAC name of 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline (CID 162078266) is 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline.
What is the SMILES notation for 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline?
The canonical SMILES for 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline is ClCC1CO1.Fc1ccc2ccnc(N3CCNCC3)c2c1.OC(CCl)CN1CCN(c2nccc3ccc(F)cc23)CC1.
What is the InChIKey of 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline?
The InChIKey is ZBZNZZTWOUYXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O.C13H14FN3.C3H5ClO/c17-10-14(22)11-20-5-7-21(8-6-20)16-15-9-13(18)2-1-12(15)3-4-19-16;14-11-2-1-10-3-4-16-13(12(10)9-11)17-7-5-15-6-8-17;4-1-3-2-5-3/h1-4,9,14,22H,5-8,10-11H2;1-4,9,15H,5-8H2;3H,1-2H2.
What are the key properties of 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline?
1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline has a molecular weight of 647.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline is sourced from PubChem (CID 162078266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).