3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

C28H31FN4O3 — CID 146481917

About 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 146481917) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

• Compound Name: 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
• PubChem CID: 146481917
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
• SMILES: CN(C)CCCOc1ccc(-c2cc3c4c(cnc3cc2F)N(C2CC2)C(=O)C42CCOCC2)cn1
• InChI: InChI=1S/C28H31FN4O3/c1-32(2)10-3-11-36-25-7-4-18(16-31-25)20-14-21-23(15-22(20)29)30-17-24-26(21)28(8-12-35-13-9-28)27(34)33(24)19-5-6-19/h4,7,14-17,19H,3,5-6,8-13H2,1-2H3
• InChIKey: OAYCCYBPFFRPEA-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The IUPAC name of 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 146481917) is 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

What is the SMILES notation for 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The canonical SMILES for 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN(C)CCCOc1ccc(-c2cc3c4c(cnc3cc2F)N(C2CC2)C(=O)C42CCOCC2)cn1.

What is the InChIKey of 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The InChIKey is OAYCCYBPFFRPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-32(2)10-3-11-36-25-7-4-18(16-31-25)20-14-21-23(15-22(20)29)30-17-24-26(21)28(8-12-35-13-9-28)27(34)33(24)19-5-6-19/h4,7,14-17,19H,3,5-6,8-13H2,1-2H3.

What are the key properties of 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?

3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 490.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-cyclopropyl-8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-7'-fluorospiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 146481917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).