1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one

C23H30FN3O — CID 95502673

About 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 95502673) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
• PubChem CID: 95502673
• Molecular Formula: C23H30FN3O
• Molecular Weight: 383.51 g/mol
• Exact Mass: 383.24
• IUPAC Name: 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
• SMILES: CC(C)[C@H]1CN(C(=O)CCc2cccnc2)CCCN1Cc1ccc(F)cc1
• InChI: InChI=1S/C23H30FN3O/c1-18(2)22-17-27(23(28)11-8-19-5-3-12-25-15-19)14-4-13-26(22)16-20-6-9-21(24)10-7-20/h3,5-7,9-10,12,15,18,22H,4,8,11,13-14,16-17H2,1-2H3/t22-/m1/s1
• InChIKey: LFANDJFNPXWMQU-JOCHJYFZSA-N
• XLogP: 3.91
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.51
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?

The IUPAC name of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one (CID 95502673) is 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one.

What is the SMILES notation for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?

The canonical SMILES for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one is CC(C)[C@H]1CN(C(=O)CCc2cccnc2)CCCN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?

The InChIKey is LFANDJFNPXWMQU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-18(2)22-17-27(23(28)11-8-19-5-3-12-25-15-19)14-4-13-26(22)16-20-6-9-21(24)10-7-20/h3,5-7,9-10,12,15,18,22H,4,8,11,13-14,16-17H2,1-2H3/t22-/m1/s1.

What are the key properties of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one?

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 383.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 95502673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).