2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide

C21H18ClNO5 — CID 24524756

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
SMILESCc1cc(=O)oc2cc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)ccc12
InChIInChI=1S/C21H18ClNO5/c1-12-7-20(25)28-17-11-14(3-4-15(12)17)23-19(24)10-13-8-16(22)21-18(9-13)26-5-2-6-27-21/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24)
InChIKeyHVONUXPFUMUDQK-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.10
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide (PubChem CID 24524756) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
PubChem CID24524756
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
SMILESCc1cc(=O)oc2cc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)ccc12
InChIInChI=1S/C21H18ClNO5/c1-12-7-20(25)28-17-11-14(3-4-15(12)17)23-19(24)10-13-8-16(22)21-18(9-13)26-5-2-6-27-21/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24)
InChIKeyHVONUXPFUMUDQK-UHFFFAOYSA-N
XLogP4.10
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
N-(4-methyl-2-oxochromen-7-yl)-2-naphthalen-2-ylacetamide
CID 26878478
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 55691723
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 39171394
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(4-methylanilino)acetyl]acetohydrazide
CID 18206093
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide (CID 24524756) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide is Cc1cc(=O)oc2cc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)ccc12.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide?
The InChIKey is HVONUXPFUMUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-12-7-20(25)28-17-11-14(3-4-15(12)17)23-19(24)10-13-8-16(22)21-18(9-13)26-5-2-6-27-21/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,23,24).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide has a molecular weight of 399.83 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide is sourced from PubChem (CID 24524756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).