(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

C31H33FN4O5 — CID 98291711

About (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 98291711) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• PubChem CID: 98291711
• Molecular Formula: C31H33FN4O5
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.24
• IUPAC Name: (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• SMILES: COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)[C@@H]3CC(=O)N(Cc4cccnc4)C3)CC2=O)cc1
• InChI: InChI=1S/C31H33FN4O5/c1-40-26-10-8-22(9-11-26)15-35-18-27(41-21-24-6-2-3-7-28(24)32)19-36(20-30(35)38)31(39)25-13-29(37)34(17-25)16-23-5-4-12-33-14-23/h2-12,14,25,27H,13,15-21H2,1H3/t25-,27-/m1/s1
• InChIKey: XIZHGKSCTMYSTE-XNMGPUDCSA-N
• XLogP: 3.03
• TPSA: 92.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?

The IUPAC name of (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one (CID 98291711) is (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?

The canonical SMILES for (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one is COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)[C@@H]3CC(=O)N(Cc4cccnc4)C3)CC2=O)cc1.

What is the InChIKey of (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?

The InChIKey is XIZHGKSCTMYSTE-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-40-26-10-8-22(9-11-26)15-35-18-27(41-21-24-6-2-3-7-28(24)32)19-36(20-30(35)38)31(39)25-13-29(37)34(17-25)16-23-5-4-12-33-14-23/h2-12,14,25,27H,13,15-21H2,1H3/t25-,27-/m1/s1.

What are the key properties of (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?

(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 560.63 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 98291711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).