4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid

C50H46Cl3F2N9O11 — CID 159741462

IUPAC4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Cl)c(C(=O)O)cnc32)C1.CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCOCC4)c(C(=O)O)cnc32)C1
InChIInChI=1S/C27H27ClFN5O6.C23H19Cl2FN4O5/c1-27(29)14-33(15-27)21(35)13-34-23-18(22(20(12-30-23)26(38)39)32-6-8-40-9-7-32)10-19(25(34)37)24(36)31-11-16-2-4-17(28)5-3-16;1-23(26)10-29(11-23)17(31)9-30-19-14(18(25)16(8-27-19)22(34)35)6-15(21(30)33)20(32)28-7-12-2-4-13(24)5-3-12/h2-5,10,12H,6-9,11,13-15H2,1H3,(H,31,36)(H,38,39);2-6,8H,7,9-11H2,1H3,(H,28,32)(H,34,35)
InChIKeyNCMXDCDUUSFMCD-UHFFFAOYSA-N
MW1093.32 g/mol
LogP4.99
Rot. Bonds13

About 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid

4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159741462) has the molecular formula C50H46Cl3F2N9O11 and a molecular weight of 1093.32 g/mol. Its IUPAC name is 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID159741462
Molecular FormulaC50H46Cl3F2N9O11
Molecular Weight1093.32 g/mol
Exact Mass1091.24
IUPAC Name4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Cl)c(C(=O)O)cnc32)C1.CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCOCC4)c(C(=O)O)cnc32)C1
InChIInChI=1S/C27H27ClFN5O6.C23H19Cl2FN4O5/c1-27(29)14-33(15-27)21(35)13-34-23-18(22(20(12-30-23)26(38)39)32-6-8-40-9-7-32)10-19(25(34)37)24(36)31-11-16-2-4-17(28)5-3-16;1-23(26)10-29(11-23)17(31)9-30-19-14(18(25)16(8-27-19)22(34)35)6-15(21(30)33)20(32)28-7-12-2-4-13(24)5-3-12/h2-5,10,12H,6-9,11,13-15H2,1H3,(H,31,36)(H,38,39);2-6,8H,7,9-11H2,1H3,(H,28,32)(H,34,35)
InChIKeyNCMXDCDUUSFMCD-UHFFFAOYSA-N
XLogP4.99
TPSA255.67 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.32
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid (CID 159741462) is 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid is CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Cl)c(C(=O)O)cnc32)C1.CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCOCC4)c(C(=O)O)cnc32)C1.
What is the InChIKey of 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is NCMXDCDUUSFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O6.C23H19Cl2FN4O5/c1-27(29)14-33(15-27)21(35)13-34-23-18(22(20(12-30-23)26(38)39)32-6-8-40-9-7-32)10-19(25(34)37)24(36)31-11-16-2-4-17(28)5-3-16;1-23(26)10-29(11-23)17(31)9-30-19-14(18(25)16(8-27-19)22(34)35)6-15(21(30)33)20(32)28-7-12-2-4-13(24)5-3-12/h2-5,10,12H,6-9,11,13-15H2,1H3,(H,31,36)(H,38,39);2-6,8H,7,9-11H2,1H3,(H,28,32)(H,34,35).
What are the key properties of 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid?
4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1093.32 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-1,8-naphthyridine-3-carboxylic acid;6-[(4-chlorophenyl)methylcarbamoyl]-8-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-morpholin-4-yl-7-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159741462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).