N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide

C27H30Cl2F2N4O4 — CID 59028018

About N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide

N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide (PubChem CID 59028018) has the molecular formula C27H30Cl2F2N4O4 and a molecular weight of 583.46 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide
• PubChem CID: 59028018
• Molecular Formula: C27H30Cl2F2N4O4
• Molecular Weight: 583.46 g/mol
• Exact Mass: 582.16
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide
• SMILES: COc1c(N2CCN(CCO)CC2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C(C)CF)c12
• InChI: InChI=1S/C27H30Cl2F2N4O4/c1-16(13-30)35-15-20(27(38)32-14-17-3-4-18(28)11-21(17)29)25(37)19-12-22(31)24(26(39-2)23(19)35)34-7-5-33(6-8-34)9-10-36/h3-4,11-12,15-16,36H,5-10,13-14H2,1-2H3,(H,32,38)
• InChIKey: SEDRLDCMKAXOPY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide (CID 59028018) is N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide is COc1c(N2CCN(CCO)CC2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(C(C)CF)c12.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide?

The InChIKey is SEDRLDCMKAXOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F2N4O4/c1-16(13-30)35-15-20(27(38)32-14-17-3-4-18(28)11-21(17)29)25(37)19-12-22(31)24(26(39-2)23(19)35)34-7-5-33(6-8-34)9-10-36/h3-4,11-12,15-16,36H,5-10,13-14H2,1-2H3,(H,32,38).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide?

N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide has a molecular weight of 583.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59028018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).