N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

C23H22ClN7O6 — CID 118496437

About N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (PubChem CID 118496437) has the molecular formula C23H22ClN7O6 and a molecular weight of 527.93 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• PubChem CID: 118496437
• Molecular Formula: C23H22ClN7O6
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• SMILES: COc1cc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)c(Cl)cn1
• InChI: InChI=1S/C23H22ClN7O6/c1-23(34,22(33)27-12-3-4-13-16(9-12)37-29-20(13)25)19-21(32)30(7-8-36-19)17-5-6-31(28-17)15-10-18(35-2)26-11-14(15)24/h3-6,9-11,19,34H,7-8H2,1-2H3,(H2,25,29)(H,27,33)
• InChIKey: LCKBOWZKYKCFOR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 170.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (CID 118496437) is N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is COc1cc(-n2ccc(N3CCOC(C(C)(O)C(=O)Nc4ccc5c(N)noc5c4)C3=O)n2)c(Cl)cn1.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The InChIKey is LCKBOWZKYKCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O6/c1-23(34,22(33)27-12-3-4-13-16(9-12)37-29-20(13)25)19-21(32)30(7-8-36-19)17-5-6-31(28-17)15-10-18(35-2)26-11-14(15)24/h3-6,9-11,19,34H,7-8H2,1-2H3,(H2,25,29)(H,27,33).

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide has a molecular weight of 527.93 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 118496437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).