ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate

C27H25ClF2N4O3 — CID 11353013

IUPACethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c3cc(N4CCN(c5ccc(C)c(F)c5)CC4)c(Cl)c(F)c3ncc2n1C
InChIInChI=1S/C27H25ClF2N4O3/c1-4-37-27(36)20-13-22(35)23-17-12-19(24(28)25(30)26(17)31-14-21(23)32(20)3)34-9-7-33(8-10-34)16-6-5-15(2)18(29)11-16/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyVCXMSAPGCPHJSC-UHFFFAOYSA-N
MW526.97 g/mol
LogP4.83
Rot. Bonds4

About ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate

ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate (PubChem CID 11353013) has the molecular formula C27H25ClF2N4O3 and a molecular weight of 526.97 g/mol. Its IUPAC name is ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate
PubChem CID11353013
Molecular FormulaC27H25ClF2N4O3
Molecular Weight526.97 g/mol
Exact Mass526.16
IUPAC Nameethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c3cc(N4CCN(c5ccc(C)c(F)c5)CC4)c(Cl)c(F)c3ncc2n1C
InChIInChI=1S/C27H25ClF2N4O3/c1-4-37-27(36)20-13-22(35)23-17-12-19(24(28)25(30)26(17)31-14-21(23)32(20)3)34-9-7-33(8-10-34)16-6-5-15(2)18(29)11-16/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyVCXMSAPGCPHJSC-UHFFFAOYSA-N
XLogP4.83
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate (CID 11353013) is ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate is CCOC(=O)c1cc(=O)c2c3cc(N4CCN(c5ccc(C)c(F)c5)CC4)c(Cl)c(F)c3ncc2n1C.
What is the InChIKey of ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate?
The InChIKey is VCXMSAPGCPHJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O3/c1-4-37-27(36)20-13-22(35)23-17-12-19(24(28)25(30)26(17)31-14-21(23)32(20)3)34-9-7-33(8-10-34)16-6-5-15(2)18(29)11-16/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate?
ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate has a molecular weight of 526.97 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methylphenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-3-carboxylate is sourced from PubChem (CID 11353013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).