(3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C27H25FN4O4S — CID 118615645

About (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

(3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118615645) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 118615645
• Molecular Formula: C27H25FN4O4S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.16
• IUPAC Name: (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• SMILES: COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C27H25FN4O4S/c1-27(2)15-35-9-8-31(27)26(33)23-20-13-36-22-12-21(34-3)18(17-5-4-7-29-25(17)28)11-19(22)24(20)32(30-23)16-6-10-37-14-16/h4-7,10-12,14H,8-9,13,15H2,1-3H3
• InChIKey: MDUVFVCKPHZDRL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 118615645) is (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.

What is the InChIKey of (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is MDUVFVCKPHZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-27(2)15-35-9-8-31(27)26(33)23-20-13-36-22-12-21(34-3)18(17-5-4-7-29-25(17)28)11-19(22)24(20)32(30-23)16-6-10-37-14-16/h4-7,10-12,14H,8-9,13,15H2,1-3H3.

What are the key properties of (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

(3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 520.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethylmorpholin-4-yl)-[8-(2-fluoro-3-pyridinyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118615645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).