(1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

C24H22ClNO3 — CID 98668327

About (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

(1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (PubChem CID 98668327) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.

Molecular Properties

• Compound Name: (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
• PubChem CID: 98668327
• Molecular Formula: C24H22ClNO3
• Molecular Weight: 407.90 g/mol
• Exact Mass: 407.13
• IUPAC Name: (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
• SMILES: O=C1N[C@@]23CCCC[C@@H]2[C@@H](/C1=C(O)\C=C\c1ccc(Cl)cc1)c1ccccc1O3
• InChI: InChI=1S/C24H22ClNO3/c25-16-11-8-15(9-12-16)10-13-19(27)22-21-17-5-1-2-7-20(17)29-24(26-23(22)28)14-4-3-6-18(21)24/h1-2,5,7-13,18,21,27H,3-4,6,14H2,(H,26,28)/b13-10+,22-19-/t18-,21+,24-/m1/s1
• InChIKey: JVJWLARJLKCNHI-SVVSIZISSA-N
• XLogP: 5.36
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.90
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?

The IUPAC name of (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (CID 98668327) is (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.

What is the SMILES notation for (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?

The canonical SMILES for (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is O=C1N[C@@]23CCCC[C@@H]2[C@@H](/C1=C(O)\C=C\c1ccc(Cl)cc1)c1ccccc1O3.

What is the InChIKey of (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?

The InChIKey is JVJWLARJLKCNHI-SVVSIZISSA-N. The full InChI is InChI=1S/C24H22ClNO3/c25-16-11-8-15(9-12-16)10-13-19(27)22-21-17-5-1-2-7-20(17)29-24(26-23(22)28)14-4-3-6-18(21)24/h1-2,5,7-13,18,21,27H,3-4,6,14H2,(H,26,28)/b13-10+,22-19-/t18-,21+,24-/m1/s1.

What are the key properties of (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?

(1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one has a molecular weight of 407.90 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is sourced from PubChem (CID 98668327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).