1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one

C31H36FN3O — CID 18620643

About 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one

1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one (PubChem CID 18620643) has the molecular formula C31H36FN3O and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
• PubChem CID: 18620643
• Molecular Formula: C31H36FN3O
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.28
• IUPAC Name: 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
• SMILES: O=C(CCC1CCN(Cc2ccncc2)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2
• InChI: InChI=1S/C31H36FN3O/c32-30-8-3-25(4-9-30)22-35-17-1-2-27-6-7-28(20-29(27)23-35)31(36)10-5-24-13-18-34(19-14-24)21-26-11-15-33-16-12-26/h3-4,6-9,11-12,15-16,20,24H,1-2,5,10,13-14,17-19,21-23H2
• InChIKey: NILSOUXZKAUIIW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one?

The IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one (CID 18620643) is 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2ccncc2)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2.

What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one?

The InChIKey is NILSOUXZKAUIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O/c32-30-8-3-25(4-9-30)22-35-17-1-2-27-6-7-28(20-29(27)23-35)31(36)10-5-24-13-18-34(19-14-24)21-26-11-15-33-16-12-26/h3-4,6-9,11-12,15-16,20,24H,1-2,5,10,13-14,17-19,21-23H2.

What are the key properties of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one?

1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one has a molecular weight of 485.65 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 18620643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).