[4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid

C23H26BFN4O2 — CID 167352303

IUPAC[4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(NC(=O)c2c(N)ncc3cc(-c4c(C)cccc4F)ccc23)CC1
InChIInChI=1S/C23H26BFN4O2/c1-14-4-3-5-19(25)20(14)15-6-7-18-16(12-15)13-27-22(26)21(18)23(30)28-17-8-10-29(11-9-17)24(2)31/h3-7,12-13,17,31H,8-11H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyPZDMVOOAKAHEKY-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.24
Rot. Bonds4

About [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid

[4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid (PubChem CID 167352303) has the molecular formula C23H26BFN4O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid
PubChem CID167352303
Molecular FormulaC23H26BFN4O2
Molecular Weight420.30 g/mol
Exact Mass420.21
IUPAC Name[4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(NC(=O)c2c(N)ncc3cc(-c4c(C)cccc4F)ccc23)CC1
InChIInChI=1S/C23H26BFN4O2/c1-14-4-3-5-19(25)20(14)15-6-7-18-16(12-15)13-27-22(26)21(18)23(30)28-17-8-10-29(11-9-17)24(2)31/h3-7,12-13,17,31H,8-11H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyPZDMVOOAKAHEKY-UHFFFAOYSA-N
XLogP3.24
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid 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

CID 60147024
CID 60147024
CID 16031303
CID 16031303
CID 57748430
CID 57748430
CID 57748515
CID 57748515
CID 71678791
CID 71678791
CID 71679297
CID 71679297
CID 71679299
CID 71679299
CID 71679784
CID 71679784
CID 71679785
CID 71679785
CID 71679949
CID 71679949
CID 89729987
CID 89729987
CID 3239356
CID 3239356

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid (CID 167352303) is [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(NC(=O)c2c(N)ncc3cc(-c4c(C)cccc4F)ccc23)CC1.
What is the InChIKey of [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid?
The InChIKey is PZDMVOOAKAHEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BFN4O2/c1-14-4-3-5-19(25)20(14)15-6-7-18-16(12-15)13-27-22(26)21(18)23(30)28-17-8-10-29(11-9-17)24(2)31/h3-7,12-13,17,31H,8-11H2,1-2H3,(H2,26,27)(H,28,30).
What are the key properties of [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid?
[4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid has a molecular weight of 420.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-7-(2-fluoro-6-methylphenyl)isoquinoline-4-carbonyl]amino]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 167352303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).