(1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide

C20H27BrClNO3 — CID 173169709

About (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide

(1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide (PubChem CID 173169709) has the molecular formula C20H27BrClNO3 and a molecular weight of 444.80 g/mol. Its IUPAC name is (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide.

Molecular Properties

• Compound Name: (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
• PubChem CID: 173169709
• Molecular Formula: C20H27BrClNO3
• Molecular Weight: 444.80 g/mol
• Exact Mass: 443.09
• IUPAC Name: (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
• SMILES: Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C(CCCCl)[C@@]31CCN(C)C2
• InChI: InChI=1S/C20H26ClNO3.BrH/c1-22-9-7-20-14(4-3-8-21)10-15(23)11-17(20)25-19-16(24-2)6-5-13(12-22)18(19)20;/h5-6,10,15,17,23H,3-4,7-9,11-12H2,1-2H3;1H/t15-,17-,20+;/m0./s1
• InChIKey: UXAFUGJDHLHOHB-MAHXULQPSA-N
• XLogP: 3.82
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.80
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

The IUPAC name of (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide (CID 173169709) is (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide.

What is the SMILES notation for (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

The canonical SMILES for (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide is Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C(CCCCl)[C@@]31CCN(C)C2.

What is the InChIKey of (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

The InChIKey is UXAFUGJDHLHOHB-MAHXULQPSA-N. The full InChI is InChI=1S/C20H26ClNO3.BrH/c1-22-9-7-20-14(4-3-8-21)10-15(23)11-17(20)25-19-16(24-2)6-5-13(12-22)18(19)20;/h5-6,10,15,17,23H,3-4,7-9,11-12H2,1-2H3;1H/t15-,17-,20+;/m0./s1.

What are the key properties of (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide?

(1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide has a molecular weight of 444.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14R)-16-(3-chloropropyl)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide is sourced from PubChem (CID 173169709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).