[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

C27H28N4O2 — CID 124964632

IUPAC[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nccn1Cc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1
InChIInChI=1S/C27H28N4O2/c1-20-28-11-12-30(20)17-21-5-2-7-24(15-21)27(32)31-13-14-33-19-22(18-31)16-23-6-3-9-26-25(23)8-4-10-29-26/h2-12,15,22H,13-14,16-19H2,1H3/t22-/m1/s1
InChIKeyHYRMOUFFLNOIIG-JOCHJYFZSA-N
MW440.55 g/mol
LogP4.12
Rot. Bonds5

About [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124964632) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124964632
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nccn1Cc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1
InChIInChI=1S/C27H28N4O2/c1-20-28-11-12-30(20)17-21-5-2-7-24(15-21)27(32)31-13-14-33-19-22(18-31)16-23-6-3-9-26-25(23)8-4-10-29-26/h2-12,15,22H,13-14,16-19H2,1H3/t22-/m1/s1
InChIKeyHYRMOUFFLNOIIG-JOCHJYFZSA-N
XLogP4.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124964632) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nccn1Cc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1.
What is the InChIKey of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is HYRMOUFFLNOIIG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-20-28-11-12-30(20)17-21-5-2-7-24(15-21)27(32)31-13-14-33-19-22(18-31)16-23-6-3-9-26-25(23)8-4-10-29-26/h2-12,15,22H,13-14,16-19H2,1H3/t22-/m1/s1.
What are the key properties of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124964632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).