2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide

C26H25FN4O2 — CID 172532663

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cc(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)on1
InChIInChI=1S/C26H25FN4O2/c1-16-5-3-6-18-10-12-29-25(24(16)18)31(20-7-4-11-28-15-20)26(32)21-9-8-19(14-22(21)27)23-13-17(2)30-33-23/h3,5-6,8-10,12-14,20,28H,4,7,11,15H2,1-2H3/t20-/m1/s1
InChIKeyMFGBCFDTIARQHW-HXUWFJFHSA-N
MW444.51 g/mol
LogP5.04
Rot. Bonds4

About 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532663) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532663
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cc(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)on1
InChIInChI=1S/C26H25FN4O2/c1-16-5-3-6-18-10-12-29-25(24(16)18)31(20-7-4-11-28-15-20)26(32)21-9-8-19(14-22(21)27)23-13-17(2)30-33-23/h3,5-6,8-10,12-14,20,28H,4,7,11,15H2,1-2H3/t20-/m1/s1
InChIKeyMFGBCFDTIARQHW-HXUWFJFHSA-N
XLogP5.04
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide with MolForge

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Related Compounds

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533107
N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide
CID 172532980
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 172533332
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532156
2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532262

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532663) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cc(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)on1.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is MFGBCFDTIARQHW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-16-5-3-6-18-10-12-29-25(24(16)18)31(20-7-4-11-28-15-20)26(32)21-9-8-19(14-22(21)27)23-13-17(2)30-33-23/h3,5-6,8-10,12-14,20,28H,4,7,11,15H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).