N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide

C15H20N2O4 — CID 79754636

IUPACN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C15H20N2O4/c1-9-10(3-6-19-9)15(18)17-12-8-14-13(7-11(12)16)20-4-2-5-21-14/h7-10H,2-6,16H2,1H3,(H,17,18)
InChIKeySCBJOVCZMSJTMZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.79
Rot. Bonds2

About N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide (PubChem CID 79754636) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide
PubChem CID79754636
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C15H20N2O4/c1-9-10(3-6-19-9)15(18)17-12-8-14-13(7-11(12)16)20-4-2-5-21-14/h7-10H,2-6,16H2,1H3,(H,17,18)
InChIKeySCBJOVCZMSJTMZ-UHFFFAOYSA-N
XLogP1.79
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide?
The IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide (CID 79754636) is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1cc2c(cc1N)OCCCO2.
What is the InChIKey of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide?
The InChIKey is SCBJOVCZMSJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-10(3-6-19-9)15(18)17-12-8-14-13(7-11(12)16)20-4-2-5-21-14/h7-10H,2-6,16H2,1H3,(H,17,18).
What are the key properties of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide?
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 79754636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).