(4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane

C38H45ClFN3O5 — CID 143389921

About (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane

(4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane (PubChem CID 143389921) has the molecular formula C38H45ClFN3O5 and a molecular weight of 678.25 g/mol. Its IUPAC name is (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane
• PubChem CID: 143389921
• Molecular Formula: C38H45ClFN3O5
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.30
• IUPAC Name: (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane
• SMILES: CC(C)C.Cc1ccc(COC(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3c2=O)cc1
• InChI: InChI=1S/C34H35ClFN3O5.C4H10/c1-22-5-7-24(8-6-22)21-43-32(41)27-20-39(19-23-9-11-25(35)12-10-23)29-18-30(28(36)17-26(29)31(27)40)37-13-15-38(16-14-37)33(42)44-34(2,3)4;1-4(2)3/h5-12,17-18,20H,13-16,19,21H2,1-4H3;4H,1-3H3
• InChIKey: WYXPNGFFZFKTOT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane?

The IUPAC name of (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane (CID 143389921) is (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane.

What is the SMILES notation for (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane?

The canonical SMILES for (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane is CC(C)C.Cc1ccc(COC(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3c2=O)cc1.

What is the InChIKey of (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane?

The InChIKey is WYXPNGFFZFKTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O5.C4H10/c1-22-5-7-24(8-6-22)21-43-32(41)27-20-39(19-23-9-11-25(35)12-10-23)29-18-30(28(36)17-26(29)31(27)40)37-13-15-38(16-14-37)33(42)44-34(2,3)4;1-4(2)3/h5-12,17-18,20H,13-16,19,21H2,1-4H3;4H,1-3H3.

What are the key properties of (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane?

(4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane has a molecular weight of 678.25 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane is sourced from PubChem (CID 143389921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).