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

C32H32ClFN4O4 — CID 146235084

IUPACbenzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C32H32ClFN4O4/c1-20-26(30(39)41-19-21-10-6-5-7-11-21)28-23(18-24(33)27(36-28)22-12-8-9-13-25(22)34)29(35-20)37-14-16-38(17-15-37)31(40)42-32(2,3)4/h5-13,18H,14-17,19H2,1-4H3
InChIKeyXRNPSVFFZRBINF-UHFFFAOYSA-N
MW591.08 g/mol
LogP6.81
Rot. Bonds5

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

benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (PubChem CID 146235084) has the molecular formula C32H32ClFN4O4 and a molecular weight of 591.08 g/mol. Its IUPAC name is benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
PubChem CID146235084
Molecular FormulaC32H32ClFN4O4
Molecular Weight591.08 g/mol
Exact Mass590.21
IUPAC Namebenzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C32H32ClFN4O4/c1-20-26(30(39)41-19-21-10-6-5-7-11-21)28-23(18-24(33)27(36-28)22-12-8-9-13-25(22)34)29(35-20)37-14-16-38(17-15-37)31(40)42-32(2,3)4/h5-13,18H,14-17,19H2,1-4H3
InChIKeyXRNPSVFFZRBINF-UHFFFAOYSA-N
XLogP6.81
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.08
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The IUPAC name of benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (CID 146235084) is benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.
What is the SMILES notation for benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The canonical SMILES for benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The InChIKey is XRNPSVFFZRBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O4/c1-20-26(30(39)41-19-21-10-6-5-7-11-21)28-23(18-24(33)27(36-28)22-12-8-9-13-25(22)34)29(35-20)37-14-16-38(17-15-37)31(40)42-32(2,3)4/h5-13,18H,14-17,19H2,1-4H3.
What are the key properties of benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate has a molecular weight of 591.08 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 146235084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).