[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone

C18H26BFN2O3 — CID 176731028

IUPAC[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CCN1
InChIInChI=1S/C18H26BFN2O3/c1-12-11-22(7-6-21-12)16(23)13-8-14(10-15(20)9-13)19-24-17(2,3)18(4,5)25-19/h8-10,12,21H,6-7,11H2,1-5H3/t12-/m0/s1
InChIKeyRZTSOAOCMQCQKK-LBPRGKRZSA-N
MW348.23 g/mol
LogP1.56
Rot. Bonds2

About [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone

[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 176731028) has the molecular formula C18H26BFN2O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID176731028
Molecular FormulaC18H26BFN2O3
Molecular Weight348.23 g/mol
Exact Mass348.20
IUPAC Name[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CCN1
InChIInChI=1S/C18H26BFN2O3/c1-12-11-22(7-6-21-12)16(23)13-8-14(10-15(20)9-13)19-24-17(2,3)18(4,5)25-19/h8-10,12,21H,6-7,11H2,1-5H3/t12-/m0/s1
InChIKeyRZTSOAOCMQCQKK-LBPRGKRZSA-N
XLogP1.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 176731032
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731369
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731232
(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576853
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
CID 176730990
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 176731028) is [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CCN1.
What is the InChIKey of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is RZTSOAOCMQCQKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26BFN2O3/c1-12-11-22(7-6-21-12)16(23)13-8-14(10-15(20)9-13)19-24-17(2,3)18(4,5)25-19/h8-10,12,21H,6-7,11H2,1-5H3/t12-/m0/s1.
What are the key properties of [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 348.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 176731028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).