benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate

C37H42ClFN4O5 — CID 167210912

IUPACbenzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCCCCOCc1ccc(-c2nc3c(C(=O)OCc4ccccc4)c(C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c(F)c1
InChIInChI=1S/C37H42ClFN4O5/c1-6-7-19-46-22-26-13-14-27(30(39)20-26)32-29(38)21-28-33(41-32)31(35(44)47-23-25-11-9-8-10-12-25)24(2)40-34(28)42-15-17-43(18-16-42)36(45)48-37(3,4)5/h8-14,20-21H,6-7,15-19,22-23H2,1-5H3
InChIKeyJGAXGVRAWPBJAH-UHFFFAOYSA-N
MW677.22 g/mol
LogP8.13
Rot. Bonds10

About benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate

benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (PubChem CID 167210912) has the molecular formula C37H42ClFN4O5 and a molecular weight of 677.22 g/mol. Its IUPAC name is benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
PubChem CID167210912
Molecular FormulaC37H42ClFN4O5
Molecular Weight677.22 g/mol
Exact Mass676.28
IUPAC Namebenzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCCCCOCc1ccc(-c2nc3c(C(=O)OCc4ccccc4)c(C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c(F)c1
InChIInChI=1S/C37H42ClFN4O5/c1-6-7-19-46-22-26-13-14-27(30(39)20-26)32-29(38)21-28-33(41-32)31(35(44)47-23-25-11-9-8-10-12-25)24(2)40-34(28)42-15-17-43(18-16-42)36(45)48-37(3,4)5/h8-14,20-21H,6-7,15-19,22-23H2,1-5H3
InChIKeyJGAXGVRAWPBJAH-UHFFFAOYSA-N
XLogP8.13
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.22
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The IUPAC name of benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (CID 167210912) is benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.
What is the SMILES notation for benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The canonical SMILES for benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is CCCCOCc1ccc(-c2nc3c(C(=O)OCc4ccccc4)c(C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c(F)c1.
What is the InChIKey of benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The InChIKey is JGAXGVRAWPBJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN4O5/c1-6-7-19-46-22-26-13-14-27(30(39)20-26)32-29(38)21-28-33(41-32)31(35(44)47-23-25-11-9-8-10-12-25)24(2)40-34(28)42-15-17-43(18-16-42)36(45)48-37(3,4)5/h8-14,20-21H,6-7,15-19,22-23H2,1-5H3.
What are the key properties of benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate has a molecular weight of 677.22 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 167210912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).