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

C23H28ClN3O3 — CID 133069627

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

(4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133069627) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

• Compound Name: (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• PubChem CID: 133069627
• Molecular Formula: C23H28ClN3O3
• Molecular Weight: 429.95 g/mol
• Exact Mass: 429.18
• IUPAC Name: (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
• SMILES: CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccnc1Cl
• InChI: InChI=1S/C23H28ClN3O3/c1-16(2)19-15-30-20-11-5-4-9-17(20)22(28)26(3)13-6-7-14-27(19)23(29)18-10-8-12-25-21(18)24/h4-5,8-12,16,19H,6-7,13-15H2,1-3H3/t19-/m1/s1
• InChIKey: ZQUPLHFRLIWFGA-LJQANCHMSA-N
• XLogP: 4.15
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.95
LogP ≤ 5	4.15
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 (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?

The IUPAC name of (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133069627) is (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

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

The canonical SMILES for (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1cccnc1Cl.

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

The InChIKey is ZQUPLHFRLIWFGA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16(2)19-15-30-20-11-5-4-9-17(20)22(28)26(3)13-6-7-14-27(19)23(29)18-10-8-12-25-21(18)24/h4-5,8-12,16,19H,6-7,13-15H2,1-3H3/t19-/m1/s1.

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

(4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 429.95 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133069627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).