1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C33H36FN5O4 — CID 143120995

About 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 143120995) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
• PubChem CID: 143120995
• Molecular Formula: C33H36FN5O4
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.28
• IUPAC Name: 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(c3ccccn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(CN4CCCCCC4)cc3)c12
• InChI: InChI=1S/C33H36FN5O4/c1-43-32-29-25(20-27(34)30(32)38-18-16-37(17-19-38)28-8-4-5-13-35-28)31(40)26(33(41)42)22-39(29)24-11-9-23(10-12-24)21-36-14-6-2-3-7-15-36/h4-5,8-13,20,22H,2-3,6-7,14-19,21H2,1H3,(H,41,42)
• InChIKey: ZFTQCAXWJOZNJN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

The IUPAC name of 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 143120995) is 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

What is the SMILES notation for 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

The canonical SMILES for 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is COc1c(N2CCN(c3ccccn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(CN4CCCCCC4)cc3)c12.

What is the InChIKey of 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

The InChIKey is ZFTQCAXWJOZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-43-32-29-25(20-27(34)30(32)38-18-16-37(17-19-38)28-8-4-5-13-35-28)31(40)26(33(41)42)22-39(29)24-11-9-23(10-12-24)21-36-14-6-2-3-7-15-36/h4-5,8-13,20,22H,2-3,6-7,14-19,21H2,1H3,(H,41,42).

What are the key properties of 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?

1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 585.68 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 143120995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).