formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

C20H24N4O5 — CID 154918951

IUPACformic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)N2CCCN(c3ncccc3C(N)=O)CC2)c1.O=CO
InChIInChI=1S/C19H22N4O3.CH2O2/c1-26-15-6-2-5-14(13-15)19(25)23-10-4-9-22(11-12-23)18-16(17(20)24)7-3-8-21-18;2-1-3/h2-3,5-8,13H,4,9-12H2,1H3,(H2,20,24);1H,(H,2,3)
InChIKeyLFMGIKGXKJLAJT-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.24
Rot. Bonds4

About formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (PubChem CID 154918951) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Nameformic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
PubChem CID154918951
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameformic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)N2CCCN(c3ncccc3C(N)=O)CC2)c1.O=CO
InChIInChI=1S/C19H22N4O3.CH2O2/c1-26-15-6-2-5-14(13-15)19(25)23-10-4-9-22(11-12-23)18-16(17(20)24)7-3-8-21-18;2-1-3/h2-3,5-8,13H,4,9-12H2,1H3,(H2,20,24);1H,(H,2,3)
InChIKeyLFMGIKGXKJLAJT-UHFFFAOYSA-N
XLogP1.24
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 166195430
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
formic acid;2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154919221
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
(3-methoxyphenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone
CID 91890475
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083237
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
(3-methoxyphenyl)-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 71779958

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The IUPAC name of formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (CID 154918951) is formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is COc1cccc(C(=O)N2CCCN(c3ncccc3C(N)=O)CC2)c1.O=CO.
What is the InChIKey of formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The InChIKey is LFMGIKGXKJLAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.CH2O2/c1-26-15-6-2-5-14(13-15)19(25)23-10-4-9-22(11-12-23)18-16(17(20)24)7-3-8-21-18;2-1-3/h2-3,5-8,13H,4,9-12H2,1H3,(H2,20,24);1H,(H,2,3).
What are the key properties of formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154918951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).