4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate

C27H30FN3O5 — CID 18998805

About 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate

4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (PubChem CID 18998805) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

Molecular Properties

• Compound Name: 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
• PubChem CID: 18998805
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
• SMILES: O=C(OCCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCCc2cc3c(cc21)OCO3
• InChI: InChI=1S/C27H30FN3O5/c28-20-5-6-21-23(15-20)36-29-26(21)18-7-11-30(12-8-18)9-1-2-13-33-27(32)31-10-3-4-19-14-24-25(16-22(19)31)35-17-34-24/h5-6,14-16,18H,1-4,7-13,17H2
• InChIKey: XTGIMOACDDJYEF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 77.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The IUPAC name of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (CID 18998805) is 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

What is the SMILES notation for 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The canonical SMILES for 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is O=C(OCCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCCc2cc3c(cc21)OCO3.

What is the InChIKey of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The InChIKey is XTGIMOACDDJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c28-20-5-6-21-23(15-20)36-29-26(21)18-7-11-30(12-8-18)9-1-2-13-33-27(32)31-10-3-4-19-14-24-25(16-22(19)31)35-17-34-24/h5-6,14-16,18H,1-4,7-13,17H2.

What are the key properties of 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is sourced from PubChem (CID 18998805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).