7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H18Cl2F3N5O3 — CID 42641656

About 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 42641656) has the molecular formula C22H18Cl2F3N5O3 and a molecular weight of 528.32 g/mol. Its IUPAC name is 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 42641656
• Molecular Formula: C22H18Cl2F3N5O3
• Molecular Weight: 528.32 g/mol
• Exact Mass: 527.07
• IUPAC Name: 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: NC/C(Cl)=C1\CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)C1
• InChI: InChI=1S/C22H18Cl2F3N5O3/c23-12(6-28)9-2-1-3-31(7-9)18-13(25)4-10-17(16(18)24)32(8-11(19(10)33)22(34)35)21-15(27)5-14(26)20(29)30-21/h4-5,8H,1-3,6-7,28H2,(H2,29,30)(H,34,35)/b12-9-
• InChIKey: ALSPQBOAWPOHRD-XFXZXTDPSA-N
• XLogP: 3.79
• TPSA: 127.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.32
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 42641656) is 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is NC/C(Cl)=C1\CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)C1.

What is the InChIKey of 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ALSPQBOAWPOHRD-XFXZXTDPSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5O3/c23-12(6-28)9-2-1-3-31(7-9)18-13(25)4-10-17(16(18)24)32(8-11(19(10)33)22(34)35)21-15(27)5-14(26)20(29)30-21/h4-5,8H,1-3,6-7,28H2,(H2,29,30)(H,34,35)/b12-9-.

What are the key properties of 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 528.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 42641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).