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

C25H27BrClFN4O3 — CID 146235395

IUPACtert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1Br
InChIInChI=1S/C25H27BrClFN4O3/c1-25(2,3)35-24(33)32-11-9-31(10-12-32)23-16-13-17(27)21(15-7-5-6-8-18(15)28)30-22(16)20(26)19(29-23)14-34-4/h5-8,13H,9-12,14H2,1-4H3
InChIKeyFNQJRVPNZXGMAH-UHFFFAOYSA-N
MW565.87 g/mol
LogP6.06
Rot. Bonds4

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

tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235395) has the molecular formula C25H27BrClFN4O3 and a molecular weight of 565.87 g/mol. Its IUPAC name is tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235395
Molecular FormulaC25H27BrClFN4O3
Molecular Weight565.87 g/mol
Exact Mass564.09
IUPAC Nametert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1Br
InChIInChI=1S/C25H27BrClFN4O3/c1-25(2,3)35-24(33)32-11-9-31(10-12-32)23-16-13-17(27)21(15-7-5-6-8-18(15)28)30-22(16)20(26)19(29-23)14-34-4/h5-8,13H,9-12,14H2,1-4H3
InChIKeyFNQJRVPNZXGMAH-UHFFFAOYSA-N
XLogP6.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.87
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 122601904
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 140797550
Tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314741
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
1-[4-[3-Chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 146235074
1-[4-[3-Chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 146235077
tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
CID 146235128
Methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235166
(3S)-4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235433
4-[8-Bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235548
1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146235574
(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235395) is tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is COCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1Br.
What is the InChIKey of tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is FNQJRVPNZXGMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClFN4O3/c1-25(2,3)35-24(33)32-11-9-31(10-12-32)23-16-13-17(27)21(15-7-5-6-8-18(15)28)30-22(16)20(26)19(29-23)14-34-4/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 565.87 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).