[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone

C25H27N3O3 — CID 23994165

IUPAC[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
SMILESCOc1cccc(CN2CCCN(C(=O)c3cccnc3Oc3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O3/c1-30-22-11-5-8-20(18-22)19-27-14-7-15-28(17-16-27)25(29)23-12-6-13-26-24(23)31-21-9-3-2-4-10-21/h2-6,8-13,18H,7,14-17,19H2,1H3
InChIKeyGOUJRQQIPZNPQY-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.23
Rot. Bonds6

About [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone

[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone (PubChem CID 23994165) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
PubChem CID23994165
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
SMILESCOc1cccc(CN2CCCN(C(=O)c3cccnc3Oc3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O3/c1-30-22-11-5-8-20(18-22)19-27-14-7-15-28(17-16-27)25(29)23-12-6-13-26-24(23)31-21-9-3-2-4-10-21/h2-6,8-13,18H,7,14-17,19H2,1H3
InChIKeyGOUJRQQIPZNPQY-UHFFFAOYSA-N
XLogP4.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23903349
(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138382501
(4-methylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 21019677
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
[2-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19323262
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 74243553
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone (CID 23994165) is [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone is COc1cccc(CN2CCCN(C(=O)c3cccnc3Oc3ccccc3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
The InChIKey is GOUJRQQIPZNPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-30-22-11-5-8-20(18-22)19-27-14-7-15-28(17-16-27)25(29)23-12-6-13-26-24(23)31-21-9-3-2-4-10-21/h2-6,8-13,18H,7,14-17,19H2,1H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone?
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone has a molecular weight of 417.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone is sourced from PubChem (CID 23994165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).