2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride

C27H31ClFN5O3 — CID 21222097

About 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride

2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride (PubChem CID 21222097) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
• PubChem CID: 21222097
• Molecular Formula: C27H31ClFN5O3
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
• SMILES: CC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.Cl
• InChI: InChI=1S/C27H30FN5O3.ClH/c1-27(2,29)26(35)31-22(13-17-15-30-21-6-4-3-5-19(17)21)25(34)33-11-9-16(10-12-33)24-20-8-7-18(28)14-23(20)36-32-24;/h3-8,14-16,22,30H,9-13,29H2,1-2H3,(H,31,35);1H
• InChIKey: KSFBCAYFWRHYEV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 117.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride?

The IUPAC name of 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride (CID 21222097) is 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride.

What is the SMILES notation for 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride?

The canonical SMILES for 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride is CC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.Cl.

What is the InChIKey of 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride?

The InChIKey is KSFBCAYFWRHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3.ClH/c1-27(2,29)26(35)31-22(13-17-15-30-21-6-4-3-5-19(17)21)25(34)33-11-9-16(10-12-33)24-20-8-7-18(28)14-23(20)36-32-24;/h3-8,14-16,22,30H,9-13,29H2,1-2H3,(H,31,35);1H.

What are the key properties of 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride?

2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 528.03 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 21222097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).