tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

C29H36ClFN4O3 — CID 146235206

IUPACtert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(=O)n(CC(C)(C)C)c2nc(-c3ccccc3F)c(Cl)cc12
InChIInChI=1S/C29H36ClFN4O3/c1-18-16-33(27(37)38-29(5,6)7)12-13-34(18)23-15-24(36)35(17-28(2,3)4)26-20(23)14-21(30)25(32-26)19-10-8-9-11-22(19)31/h8-11,14-15,18H,12-13,16-17H2,1-7H3
InChIKeyKWOQJJSHNDZGQV-UHFFFAOYSA-N
MW543.08 g/mol
LogP6.35
Rot. Bonds3

About tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146235206) has the molecular formula C29H36ClFN4O3 and a molecular weight of 543.08 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146235206
Molecular FormulaC29H36ClFN4O3
Molecular Weight543.08 g/mol
Exact Mass542.25
IUPAC Nametert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(=O)n(CC(C)(C)C)c2nc(-c3ccccc3F)c(Cl)cc12
InChIInChI=1S/C29H36ClFN4O3/c1-18-16-33(27(37)38-29(5,6)7)12-13-34(18)23-15-24(36)35(17-28(2,3)4)26-20(23)14-21(30)25(32-26)19-10-8-9-11-22(19)31/h8-11,14-15,18H,12-13,16-17H2,1-7H3
InChIKeyKWOQJJSHNDZGQV-UHFFFAOYSA-N
XLogP6.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.08
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 146235274
tert-butyl (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292984
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522
6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one
CID 146235270
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164515233
tert-butyl (3S)-4-[6-chloro-7-(3-fluoro-2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732737
tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 151007860
tert-butyl 3-[[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 146235933
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732789
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235218
tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146235206) is tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cc(=O)n(CC(C)(C)C)c2nc(-c3ccccc3F)c(Cl)cc12.
What is the InChIKey of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KWOQJJSHNDZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN4O3/c1-18-16-33(27(37)38-29(5,6)7)12-13-34(18)23-15-24(36)35(17-28(2,3)4)26-20(23)14-21(30)25(32-26)19-10-8-9-11-22(19)31/h8-11,14-15,18H,12-13,16-17H2,1-7H3.
What are the key properties of tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 543.08 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146235206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).