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Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

C34H38ClFN4O3 — CID 146235004

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C
InChIInChI=1S/C34H38ClFN4O3/c1-21(2)22-11-7-8-12-23(22)29-28(20-42-6)37-32(39-15-17-40(18-16-39)33(41)43-34(3,4)5)25-19-26(35)30(38-31(25)29)24-13-9-10-14-27(24)36/h7-14,19,21H,15-18,20H2,1-6H3
InChIKeyOHEBJXPSYYPUQH-UHFFFAOYSA-N
MW605.15 g/mol
LogP8.08
Rot. Bonds6

About Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235004) has the molecular formula C34H38ClFN4O3 and a molecular weight of 605.15 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235004
Molecular FormulaC34H38ClFN4O3
Molecular Weight605.15 g/mol
Exact Mass604.26
IUPAC Nametert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C
InChIInChI=1S/C34H38ClFN4O3/c1-21(2)22-11-7-8-12-23(22)29-28(20-42-6)37-32(39-15-17-40(18-16-39)33(41)43-34(3,4)5)25-19-26(35)30(38-31(25)29)24-13-9-10-14-27(24)36/h7-14,19,21H,15-18,20H2,1-6H3
InChIKeyOHEBJXPSYYPUQH-UHFFFAOYSA-N
XLogP8.08
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.15
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235004) is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is COCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C.
What is the InChIKey of Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is OHEBJXPSYYPUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN4O3/c1-21(2)22-11-7-8-12-23(22)29-28(20-42-6)37-32(39-15-17-40(18-16-39)33(41)43-34(3,4)5)25-19-26(35)30(38-31(25)29)24-13-9-10-14-27(24)36/h7-14,19,21H,15-18,20H2,1-6H3.
What are the key properties of Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 605.15 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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