7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride

C30H26Cl2F2N6O4 — CID 163290191

About 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride

7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride (PubChem CID 163290191) has the molecular formula C30H26Cl2F2N6O4 and a molecular weight of 643.48 g/mol. Its IUPAC name is 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
• PubChem CID: 163290191
• Molecular Formula: C30H26Cl2F2N6O4
• Molecular Weight: 643.48 g/mol
• Exact Mass: 642.14
• IUPAC Name: 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
• SMILES: COc1c(-c2ccc3c(c2)CCN3Cc2cnc(N)nc2N)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c12.Cl.Cl
• InChI: InChI=1S/C30H24F2N6O4.2ClH/c1-42-27-24(16-2-7-23-15(10-16)8-9-37(23)13-17-12-35-30(34)36-28(17)33)22(32)11-20-25(27)38(14-21(26(20)39)29(40)41)19-5-3-18(31)4-6-19;;/h2-7,10-12,14H,8-9,13H2,1H3,(H,40,41)(H4,33,34,35,36);2*1H
• InChIKey: LAUHPPICTXVUHO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 149.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The IUPAC name of 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride (CID 163290191) is 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride is COc1c(-c2ccc3c(c2)CCN3Cc2cnc(N)nc2N)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c12.Cl.Cl.

What is the InChIKey of 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The InChIKey is LAUHPPICTXVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O4.2ClH/c1-42-27-24(16-2-7-23-15(10-16)8-9-37(23)13-17-12-35-30(34)36-28(17)33)22(32)11-20-25(27)38(14-21(26(20)39)29(40)41)19-5-3-18(31)4-6-19;;/h2-7,10-12,14H,8-9,13H2,1H3,(H,40,41)(H4,33,34,35,36);2*1H.

What are the key properties of 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride has a molecular weight of 643.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 163290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).