N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide

C17H17NO4 — CID 620331

IUPACN-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide
SMILESCOc1cc2c(cc1OC)Oc1ccccc1C(NC=O)C2
InChIInChI=1S/C17H17NO4/c1-20-16-8-11-7-13(18-10-19)12-5-3-4-6-14(12)22-15(11)9-17(16)21-2/h3-6,8-10,13H,7H2,1-2H3,(H,18,19)
InChIKeyLQXNWQATXOJACV-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.84
Rot. Bonds4

About N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide

N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide (PubChem CID 620331) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide.

Molecular Properties

Compound NameN-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide
PubChem CID620331
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC NameN-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide
SMILESCOc1cc2c(cc1OC)Oc1ccccc1C(NC=O)C2
InChIInChI=1S/C17H17NO4/c1-20-16-8-11-7-13(18-10-19)12-5-3-4-6-14(12)22-15(11)9-17(16)21-2/h3-6,8-10,13H,7H2,1-2H3,(H,18,19)
InChIKeyLQXNWQATXOJACV-UHFFFAOYSA-N
XLogP2.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide 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-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 134869505
N-[(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methyl]formamide
CID 13472768
2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
CID 11129367
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide
CID 121220753
(2-methoxy-4-methoxycarbonylphenyl) 9H-xanthene-9-carboxylate
CID 8840283
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
N-(3,4,5-trimethoxyphenyl)-9H-xanthene-9-carboxamide
CID 2987222
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide
CID 16827094
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
CID 1246375
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
CID 145124096

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide?
The IUPAC name of N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide (CID 620331) is N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide.
What is the SMILES notation for N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide?
The canonical SMILES for N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide is COc1cc2c(cc1OC)Oc1ccccc1C(NC=O)C2.
What is the InChIKey of N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide?
The InChIKey is LQXNWQATXOJACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-16-8-11-7-13(18-10-19)12-5-3-4-6-14(12)22-15(11)9-17(16)21-2/h3-6,8-10,13H,7H2,1-2H3,(H,18,19).
What are the key properties of N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide?
N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide has a molecular weight of 299.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide is sourced from PubChem (CID 620331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).