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

C29H25FN4O2 — CID 172532634

IUPAC4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4onc5ccccc45)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C29H25FN4O2/c1-18-6-4-7-19-13-15-32-28(26(18)19)34(21-8-5-14-31-17-21)29(35)22-12-11-20(16-24(22)30)27-23-9-2-3-10-25(23)33-36-27/h2-4,6-7,9-13,15-16,21,31H,5,8,14,17H2,1H3/t21-/m1/s1
InChIKeyRDIJLQGELWCANI-OAQYLSRUSA-N
MW480.54 g/mol
LogP5.89
Rot. Bonds4

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

4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532634) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532634
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4onc5ccccc45)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C29H25FN4O2/c1-18-6-4-7-19-13-15-32-28(26(18)19)34(21-8-5-14-31-17-21)29(35)22-12-11-20(16-24(22)30)27-23-9-2-3-10-25(23)33-36-27/h2-4,6-7,9-13,15-16,21,31H,5,8,14,17H2,1H3/t21-/m1/s1
InChIKeyRDIJLQGELWCANI-OAQYLSRUSA-N
XLogP5.89
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532634) is 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(-c4onc5ccccc45)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is RDIJLQGELWCANI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-6-4-7-19-13-15-32-28(26(18)19)34(21-8-5-14-31-17-21)29(35)22-12-11-20(16-24(22)30)27-23-9-2-3-10-25(23)33-36-27/h2-4,6-7,9-13,15-16,21,31H,5,8,14,17H2,1H3/t21-/m1/s1.
What are the key properties of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 480.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).