(1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C30H25N3O4S — CID 136887044

About (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 136887044) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 136887044
• Molecular Formula: C30H25N3O4S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.16
• IUPAC Name: (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C30H25N3O4S/c34-26-10-9-20-12-22(29-31-24(17-38-29)19-5-2-1-3-6-19)30(36)37-28(20)23(26)16-32-13-18-11-21(15-32)25-7-4-8-27(35)33(25)14-18/h1-10,12,17-18,21,34H,11,13-16H2/t18-,21+/m1/s1
• InChIKey: MOQZLWNBVYVNPI-NQIIRXRSSA-N
• XLogP: 5.07
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 136887044) is (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1oc2c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(O)ccc2cc1-c1nc(-c2ccccc2)cs1.

What is the InChIKey of (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is MOQZLWNBVYVNPI-NQIIRXRSSA-N. The full InChI is InChI=1S/C30H25N3O4S/c34-26-10-9-20-12-22(29-31-24(17-38-29)19-5-2-1-3-6-19)30(36)37-28(20)23(26)16-32-13-18-11-21(15-32)25-7-4-8-27(35)33(25)14-18/h1-10,12,17-18,21,34H,11,13-16H2/t18-,21+/m1/s1.

What are the key properties of (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 523.61 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 136887044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).