[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C19H21N3O3 — CID 110798465

IUPAC[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H21N3O3/c1-25-17-6-3-2-5-16(17)19(24)22-12-4-11-21(13-14-22)18(23)15-7-9-20-10-8-15/h2-3,5-10H,4,11-14H2,1H3
InChIKeySQXIPIPDOFWDBD-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.08
Rot. Bonds3

About [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 110798465) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID110798465
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H21N3O3/c1-25-17-6-3-2-5-16(17)19(24)22-12-4-11-21(13-14-22)18(23)15-7-9-20-10-8-15/h2-3,5-10H,4,11-14H2,1H3
InChIKeySQXIPIPDOFWDBD-UHFFFAOYSA-N
XLogP2.08
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736038
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244
(4-ethylphenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 32770368
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803082
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 110798465) is [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is COc1ccccc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is SQXIPIPDOFWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-17-6-3-2-5-16(17)19(24)22-12-4-11-21(13-14-22)18(23)15-7-9-20-10-8-15/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 339.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110798465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).