(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C20H18ClNO6 — CID 8630410

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESO=C(CN1C(=O)CCOc2ccccc21)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H18ClNO6/c21-15-7-13-10-25-12-28-20(13)14(8-15)11-27-19(24)9-22-16-3-1-2-4-17(16)26-6-5-18(22)23/h1-4,7-8H,5-6,9-12H2
InChIKeyKBPCLZMMVLPMBN-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.07
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8630410) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8630410
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESO=C(CN1C(=O)CCOc2ccccc21)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H18ClNO6/c21-15-7-13-10-25-12-28-20(13)14(8-15)11-27-19(24)9-22-16-3-1-2-4-17(16)26-6-5-18(22)23/h1-4,7-8H,5-6,9-12H2
InChIKeyKBPCLZMMVLPMBN-UHFFFAOYSA-N
XLogP3.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629989
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630382
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630058
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635259
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(tetrazol-1-yl)benzoate
CID 41238451
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938787
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174462
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8630410) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is O=C(CN1C(=O)CCOc2ccccc21)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is KBPCLZMMVLPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6/c21-15-7-13-10-25-12-28-20(13)14(8-15)11-27-19(24)9-22-16-3-1-2-4-17(16)26-6-5-18(22)23/h1-4,7-8H,5-6,9-12H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 403.82 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8630410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).