[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate

C22H27NO5 — CID 7514352

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H27NO5/c24-20(23-17-2-3-18-19(9-17)27-5-1-4-26-18)13-28-21(25)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16H,1,4-8,10-13H2,(H,23,24)
InChIKeyDXAJTYQTVZVZRH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.55
Rot. Bonds4

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 7514352) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID7514352
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H27NO5/c24-20(23-17-2-3-18-19(9-17)27-5-1-4-26-18)13-28-21(25)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16H,1,4-8,10-13H2,(H,23,24)
InChIKeyDXAJTYQTVZVZRH-UHFFFAOYSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589028
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4307596
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 3638032

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate (CID 7514352) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is DXAJTYQTVZVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c24-20(23-17-2-3-18-19(9-17)27-5-1-4-26-18)13-28-21(25)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16H,1,4-8,10-13H2,(H,23,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7514352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).