1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid

C25H29F2N5O7 — CID 86635325

About 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid

1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid (PubChem CID 86635325) has the molecular formula C25H29F2N5O7 and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid.

Molecular Properties

• Compound Name: 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid
• PubChem CID: 86635325
• Molecular Formula: C25H29F2N5O7
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.20
• IUPAC Name: 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid
• SMILES: O=CO.O=CO.O=c1ccc2c(F)cc(F)cc2n1CCN1CCC(NCc2cc3c(nn2)OCCO3)CC1
• InChI: InChI=1S/C23H25F2N5O3.2CH2O2/c24-15-11-19(25)18-1-2-22(31)30(20(18)12-15)8-7-29-5-3-16(4-6-29)26-14-17-13-21-23(28-27-17)33-10-9-32-21;2*2-1-3/h1-2,11-13,16,26H,3-10,14H2;2*1H,(H,2,3)
• InChIKey: SIRRATNLXSWGRP-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 156.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid?

The IUPAC name of 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid (CID 86635325) is 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid.

What is the SMILES notation for 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid?

The canonical SMILES for 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid is O=CO.O=CO.O=c1ccc2c(F)cc(F)cc2n1CCN1CCC(NCc2cc3c(nn2)OCCO3)CC1.

What is the InChIKey of 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid?

The InChIKey is SIRRATNLXSWGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3.2CH2O2/c24-15-11-19(25)18-1-2-22(31)30(20(18)12-15)8-7-29-5-3-16(4-6-29)26-14-17-13-21-23(28-27-17)33-10-9-32-21;2*2-1-3/h1-2,11-13,16,26H,3-10,14H2;2*1H,(H,2,3).

What are the key properties of 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid?

1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid has a molecular weight of 549.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-5,7-difluoroquinolin-2-one;formic acid is sourced from PubChem (CID 86635325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).