4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid

C24H21ClF2N4O4 — CID 137147977

IUPAC4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid
SMILESCN1CCc2nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c(N3CCN(C(=O)O)CC3)c2C1=O
InChIInChI=1S/C24H21ClF2N4O4/c1-29-6-5-15-19(23(29)33)22(30-7-9-31(10-8-30)24(34)35)12-11-13(25)17(20(27)21(12)28-15)18-14(26)3-2-4-16(18)32/h2-4,11,32H,5-10H2,1H3,(H,34,35)
InChIKeyJGVFGEKTGPIXSH-UHFFFAOYSA-N
MW502.91 g/mol
LogP3.97
Rot. Bonds2

About 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid

4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid (PubChem CID 137147977) has the molecular formula C24H21ClF2N4O4 and a molecular weight of 502.91 g/mol. Its IUPAC name is 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid
PubChem CID137147977
Molecular FormulaC24H21ClF2N4O4
Molecular Weight502.91 g/mol
Exact Mass502.12
IUPAC Name4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid
SMILESCN1CCc2nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c(N3CCN(C(=O)O)CC3)c2C1=O
InChIInChI=1S/C24H21ClF2N4O4/c1-29-6-5-15-19(23(29)33)22(30-7-9-31(10-8-30)24(34)35)12-11-13(25)17(20(27)21(12)28-15)18-14(26)3-2-4-16(18)32/h2-4,11,32H,5-10H2,1H3,(H,34,35)
InChIKeyJGVFGEKTGPIXSH-UHFFFAOYSA-N
XLogP3.97
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.91
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
CID 149070744
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 160605023
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137304609
[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
CID 137181506
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137181414

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid (CID 137147977) is 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid is CN1CCc2nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc3c(N3CCN(C(=O)O)CC3)c2C1=O.
What is the InChIKey of 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid?
The InChIKey is JGVFGEKTGPIXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4/c1-29-6-5-15-19(23(29)33)22(30-7-9-31(10-8-30)24(34)35)12-11-13(25)17(20(27)21(12)28-15)18-14(26)3-2-4-16(18)32/h2-4,11,32H,5-10H2,1H3,(H,34,35).
What are the key properties of 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid?
4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid has a molecular weight of 502.91 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137147977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).