7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H24N2O5 — CID 50812399

IUPAC7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccc(N3CCOCC3)cc1)OCCCO2
InChIInChI=1S/C21H24N2O5/c1-25-18-14-20-19(27-9-2-10-28-20)13-17(18)21(24)22-15-3-5-16(6-4-15)23-7-11-26-12-8-23/h3-6,13-14H,2,7-12H2,1H3,(H,22,24)
InChIKeyNJELPXLLKGEIQY-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.95
Rot. Bonds4

About 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 50812399) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID50812399
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccc(N3CCOCC3)cc1)OCCCO2
InChIInChI=1S/C21H24N2O5/c1-25-18-14-20-19(27-9-2-10-28-20)13-17(18)21(24)22-15-3-5-16(6-4-15)23-7-11-26-12-8-23/h3-6,13-14H,2,7-12H2,1H3,(H,22,24)
InChIKeyNJELPXLLKGEIQY-UHFFFAOYSA-N
XLogP2.95
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-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

2,3-dimethoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 26269457
ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
CID 50812484
7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 4902176
N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812434
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960710
N-(4-morpholin-4-ylphenyl)-2-phenoxybenzamide
CID 8961117
3-hydroxy-4-methoxy-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide
CID 21088857
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
3-methoxy-1-methyl-N-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrazole-4-carboxamide
CID 121079992
3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 16552244
2,4-dimethoxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2996444

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 50812399) is 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1cc2c(cc1C(=O)Nc1ccc(N3CCOCC3)cc1)OCCCO2.
What is the InChIKey of 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is NJELPXLLKGEIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-25-18-14-20-19(27-9-2-10-28-20)13-17(18)21(24)22-15-3-5-16(6-4-15)23-7-11-26-12-8-23/h3-6,13-14H,2,7-12H2,1H3,(H,22,24).
What are the key properties of 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 50812399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).