2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C23H24FN3O2 — CID 172533421

IUPAC2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(CO)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C23H24FN3O2/c1-15-4-2-5-17-9-11-26-22(21(15)17)27(18-6-3-10-25-13-18)23(29)19-8-7-16(14-28)12-20(19)24/h2,4-5,7-9,11-12,18,25,28H,3,6,10,13-14H2,1H3/t18-/m1/s1
InChIKeyGYFWHUHCBSDFSY-GOSISDBHSA-N
MW393.46 g/mol
LogP3.57
Rot. Bonds4

About 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533421) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533421
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(CO)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C23H24FN3O2/c1-15-4-2-5-17-9-11-26-22(21(15)17)27(18-6-3-10-25-13-18)23(29)19-8-7-16(14-28)12-20(19)24/h2,4-5,7-9,11-12,18,25,28H,3,6,10,13-14H2,1H3/t18-/m1/s1
InChIKeyGYFWHUHCBSDFSY-GOSISDBHSA-N
XLogP3.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
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)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
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-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
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
2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532262
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-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532094
2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532229

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533421) is 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(CO)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is GYFWHUHCBSDFSY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-15-4-2-5-17-9-11-26-22(21(15)17)27(18-6-3-10-25-13-18)23(29)19-8-7-16(14-28)12-20(19)24/h2,4-5,7-9,11-12,18,25,28H,3,6,10,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 393.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).