N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide

C22H21ClN4O4 — CID 139958260

About N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide

N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 139958260) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 139958260
• Molecular Formula: C22H21ClN4O4
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.13
• IUPAC Name: N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
• SMILES: Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccno3)C1)c1cccc(Cl)c21
• InChI: InChI=1S/C22H21ClN4O4/c1-12-18-20(26-30-12)19-15(23)6-3-7-16(19)27(22(18)29)14-5-2-4-13(10-14)11-24-21(28)17-8-9-25-31-17/h3,6-9,13-14H,2,4-5,10-11H2,1H3,(H,24,28)/t13-,14+/m1/s1
• InChIKey: PPWLIQYWJPJGES-KGLIPLIRSA-N
• XLogP: 4.25
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide (CID 139958260) is N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide is Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccno3)C1)c1cccc(Cl)c21.

What is the InChIKey of N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide?

The InChIKey is PPWLIQYWJPJGES-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-12-18-20(26-30-12)19-15(23)6-3-7-16(19)27(22(18)29)14-5-2-4-13(10-14)11-24-21(28)17-8-9-25-31-17/h3,6-9,13-14H,2,4-5,10-11H2,1H3,(H,24,28)/t13-,14+/m1/s1.

What are the key properties of N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide?

N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 139958260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).