methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H30FN3O3 — CID 55530111

About methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55530111) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 55530111
• Molecular Formula: C25H30FN3O3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.23
• IUPAC Name: methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)C1Cc2ccccc2CN1C(=O)CN1CCCN(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H30FN3O3/c1-32-25(31)23-15-20-5-2-3-6-21(20)17-29(23)24(30)18-28-12-4-11-27(13-14-28)16-19-7-9-22(26)10-8-19/h2-3,5-10,23H,4,11-18H2,1H3
• InChIKey: BKASRYHIIYLUET-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55530111) is methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CN1CCCN(Cc2ccc(F)cc2)CC1.

What is the InChIKey of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is BKASRYHIIYLUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-32-25(31)23-15-20-5-2-3-6-21(20)17-29(23)24(30)18-28-12-4-11-27(13-14-28)16-19-7-9-22(26)10-8-19/h2-3,5-10,23H,4,11-18H2,1H3.

What are the key properties of methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55530111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).