11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine

C28H22F2N2OS — CID 173144980

About 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine

11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine (PubChem CID 173144980) has the molecular formula C28H22F2N2OS and a molecular weight of 472.56 g/mol. Its IUPAC name is 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

• Compound Name: 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
• PubChem CID: 173144980
• Molecular Formula: C28H22F2N2OS
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.14
• IUPAC Name: 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine
• SMILES: Fc1cc2ccc(/C=C/c3ccc4c(c3)C(SCC3CC3)c3cccnc3CO4)nc2cc1F
• InChI: InChI=1S/C28H22F2N2OS/c29-23-13-19-7-9-20(32-25(19)14-24(23)30)8-5-17-6-10-27-22(12-17)28(34-16-18-3-4-18)21-2-1-11-31-26(21)15-33-27/h1-2,5-14,18,28H,3-4,15-16H2/b8-5+
• InChIKey: LXKBCPBDVXMSHX-VMPITWQZSA-N
• XLogP: 7.20
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?

The IUPAC name of 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine (CID 173144980) is 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine.

What is the SMILES notation for 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?

The canonical SMILES for 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine is Fc1cc2ccc(/C=C/c3ccc4c(c3)C(SCC3CC3)c3cccnc3CO4)nc2cc1F.

What is the InChIKey of 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?

The InChIKey is LXKBCPBDVXMSHX-VMPITWQZSA-N. The full InChI is InChI=1S/C28H22F2N2OS/c29-23-13-19-7-9-20(32-25(19)14-24(23)30)8-5-17-6-10-27-22(12-17)28(34-16-18-3-4-18)21-2-1-11-31-26(21)15-33-27/h1-2,5-14,18,28H,3-4,15-16H2/b8-5+.

What are the key properties of 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine?

11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 472.56 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(cyclopropylmethylsulfanyl)-9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 173144980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).