N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide

C30H39ClN4O4 — CID 71692859

About N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide (PubChem CID 71692859) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide
• PubChem CID: 71692859
• Molecular Formula: C30H39ClN4O4
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide
• SMILES: O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1ccccc1Cl
• InChI: InChI=1S/C30H39ClN4O4/c31-27-6-2-1-4-23(27)19-33-29(36)17-22-9-10-35-21-24(22)5-3-13-39-28-8-7-26(34-11-14-38-15-12-34)16-25(28)18-32-20-30(35)37/h1-2,4,6-8,16,22,24,32H,3,5,9-15,17-21H2,(H,33,36)/t22-,24-/m0/s1
• InChIKey: HZNDJGGQCZZKFQ-UPVQGACJSA-N
• XLogP: 3.61
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide (CID 71692859) is N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?

The InChIKey is HZNDJGGQCZZKFQ-UPVQGACJSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c31-27-6-2-1-4-23(27)19-33-29(36)17-22-9-10-35-21-24(22)5-3-13-39-28-8-7-26(34-11-14-38-15-12-34)16-25(28)18-32-20-30(35)37/h1-2,4,6-8,16,22,24,32H,3,5,9-15,17-21H2,(H,33,36)/t22-,24-/m0/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?

N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide has a molecular weight of 555.12 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide is sourced from PubChem (CID 71692859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).