(4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C27H28ClN3O3 — CID 133069699

About (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133069699) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• PubChem CID: 133069699
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• SMILES: CN1CCCCN(C(=O)c2cccnc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C27H28ClN3O3/c1-30-16-7-8-17-31(27(33)23-13-9-15-29-25(23)28)21(18-20-10-3-2-4-11-20)19-34-24-14-6-5-12-22(24)26(30)32/h2-6,9-15,21H,7-8,16-19H2,1H3/t21-/m1/s1
• InChIKey: IZLLYSORHDGXFO-OAQYLSRUSA-N
• XLogP: 4.73
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The IUPAC name of (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133069699) is (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

What is the SMILES notation for (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The canonical SMILES for (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CN1CCCCN(C(=O)c2cccnc2Cl)[C@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The InChIKey is IZLLYSORHDGXFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-30-16-7-8-17-31(27(33)23-13-9-15-29-25(23)28)21(18-20-10-3-2-4-11-20)19-34-24-14-6-5-12-22(24)26(30)32/h2-6,9-15,21H,7-8,16-19H2,1H3/t21-/m1/s1.

What are the key properties of (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

(4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 477.99 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133069699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).