N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C18H15N3O3 — CID 4898801

IUPACN-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc2nccnc2c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H15N3O3/c22-18(12-2-5-16-17(10-12)24-9-1-8-23-16)21-13-3-4-14-15(11-13)20-7-6-19-14/h2-7,10-11H,1,8-9H2,(H,21,22)
InChIKeyGSPQCVODXKZRGQ-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.04
Rot. Bonds2

About N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 4898801) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID4898801
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc2nccnc2c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H15N3O3/c22-18(12-2-5-16-17(10-12)24-9-1-8-23-16)21-13-3-4-14-15(11-13)20-7-6-19-14/h2-7,10-11H,1,8-9H2,(H,21,22)
InChIKeyGSPQCVODXKZRGQ-UHFFFAOYSA-N
XLogP3.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
CID 103751947
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602
N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 45493372
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9451735
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17394587

Frequently Asked Questions

What is the IUPAC name of N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 4898801) is N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccc2nccnc2c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GSPQCVODXKZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(12-2-5-16-17(10-12)24-9-1-8-23-16)21-13-3-4-14-15(11-13)20-7-6-19-14/h2-7,10-11H,1,8-9H2,(H,21,22).
What are the key properties of N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 4898801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).