6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C17H20ClN3O3 — CID 49265755

IUPAC6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)Cn1ccnc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H20ClN3O3/c1-11(2)10-21-5-4-19-17(21)20-16(22)12-8-13(18)15-14(9-12)23-6-3-7-24-15/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,20,22)
InChIKeySFDVXFGTOSDQBF-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.61
Rot. Bonds4

About 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 49265755) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID49265755
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)Cn1ccnc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H20ClN3O3/c1-11(2)10-21-5-4-19-17(21)20-16(22)12-8-13(18)15-14(9-12)23-6-3-7-24-15/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,20,22)
InChIKeySFDVXFGTOSDQBF-UHFFFAOYSA-N
XLogP3.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 138052709
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27665951
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810846
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 49265755) is 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(C)Cn1ccnc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is SFDVXFGTOSDQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)10-21-5-4-19-17(21)20-16(22)12-8-13(18)15-14(9-12)23-6-3-7-24-15/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,20,22).
What are the key properties of 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 49265755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).