2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H28FN5O — CID 142474985

About 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474985) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• PubChem CID: 142474985
• Molecular Formula: C29H28FN5O
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
• SMILES: CN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
• InChI: InChI=1S/C29H28FN5O/c1-34-12-13-36-27-15-21(4-5-25(27)34)29-28(20-2-3-22(16-31)24(30)14-20)23-8-11-35(26(23)17-33-29)18-19-6-9-32-10-7-19/h2-5,8,11,14-15,17,19,32H,6-7,9-10,12-13,18H2,1H3
• InChIKey: XIDVRNOCXCNWRQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474985) is 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21.

What is the InChIKey of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

The InChIKey is XIDVRNOCXCNWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-34-12-13-36-27-15-21(4-5-25(27)34)29-28(20-2-3-22(16-31)24(30)14-20)23-8-11-35(26(23)17-33-29)18-19-6-9-32-10-7-19/h2-5,8,11,14-15,17,19,32H,6-7,9-10,12-13,18H2,1H3.

What are the key properties of 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?

2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 481.58 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).