3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone

C21H25N3O2 — CID 70710470

IUPAC3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(N2CCCN(C(=O)C3CCc4ccccc4O3)CC2)ccn1
InChIInChI=1S/C21H25N3O2/c1-16-15-18(9-10-22-16)23-11-4-12-24(14-13-23)21(25)20-8-7-17-5-2-3-6-19(17)26-20/h2-3,5-6,9-10,15,20H,4,7-8,11-14H2,1H3
InChIKeyZESRSKHXJMEUHW-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.82
Rot. Bonds2

About 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone

3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70710470) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
PubChem CID70710470
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(N2CCCN(C(=O)C3CCc4ccccc4O3)CC2)ccn1
InChIInChI=1S/C21H25N3O2/c1-16-15-18(9-10-22-16)23-11-4-12-24(14-13-23)21(25)20-8-7-17-5-2-3-6-19(17)26-20/h2-3,5-6,9-10,15,20H,4,7-8,11-14H2,1H3
InChIKeyZESRSKHXJMEUHW-UHFFFAOYSA-N
XLogP2.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone 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

[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97148569
7-[4-(3,4-dihydro-2H-chromene-2-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896825
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 97139467
[(2R)-1-methylazepan-2-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97189052
1-methyl-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70725845
(6-methyl-3,4-dihydro-2H-chromen-2-yl)-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 136538921
3,4-dihydro-2H-chromen-2-yl-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122334181
2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 72853718
2,3-dihydro-1-benzofuran-2-yl-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263199
7-[4-(3,4-dihydro-2H-chromene-2-carbonyl)piperazin-1-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126898994
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
3,4-dihydro-2H-chromen-2-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346744

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone (CID 70710470) is 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone is Cc1cc(N2CCCN(C(=O)C3CCc4ccccc4O3)CC2)ccn1.
What is the InChIKey of 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZESRSKHXJMEUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-15-18(9-10-22-16)23-11-4-12-24(14-13-23)21(25)20-8-7-17-5-2-3-6-19(17)26-20/h2-3,5-6,9-10,15,20H,4,7-8,11-14H2,1H3.
What are the key properties of 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70710470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).