6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

C27H23ClFN3O4S — CID 149158615

About 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 149158615) has the molecular formula C27H23ClFN3O4S and a molecular weight of 540.02 g/mol. Its IUPAC name is 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
• PubChem CID: 149158615
• Molecular Formula: C27H23ClFN3O4S
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.11
• IUPAC Name: 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
• SMILES: N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(C(=O)O)c3cc(Cl)c(-c4ccsc4)cc3O2)CC1
• InChI: InChI=1S/C27H23ClFN3O4S/c28-21-12-22-23(11-20(21)18-5-10-37-15-18)36-24(14-32(22)26(34)35)25(33)31-8-6-27(16-30,7-9-31)13-17-1-3-19(29)4-2-17/h1-5,10-12,15,24H,6-9,13-14H2,(H,34,35)
• InChIKey: YLSMSTYZYLPAEB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

The IUPAC name of 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 149158615) is 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

What is the SMILES notation for 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

The canonical SMILES for 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(C(=O)O)c3cc(Cl)c(-c4ccsc4)cc3O2)CC1.

What is the InChIKey of 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

The InChIKey is YLSMSTYZYLPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O4S/c28-21-12-22-23(11-20(21)18-5-10-37-15-18)36-24(14-32(22)26(34)35)25(33)31-8-6-27(16-30,7-9-31)13-17-1-3-19(29)4-2-17/h1-5,10-12,15,24H,6-9,13-14H2,(H,34,35).

What are the key properties of 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 540.02 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 149158615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).