N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C16H16N2O3 — CID 17394587

IUPACN-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1cccnc1NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H16N2O3/c1-11-4-2-7-17-15(11)18-16(19)12-5-6-13-14(10-12)21-9-3-8-20-13/h2,4-7,10H,3,8-9H2,1H3,(H,17,18,19)
InChIKeyCNQMABMARZVNQA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.80
Rot. Bonds2

About N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 17394587) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID17394587
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1cccnc1NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H16N2O3/c1-11-4-2-7-17-15(11)18-16(19)12-5-6-13-14(10-12)21-9-3-8-20-13/h2,4-7,10H,3,8-9H2,1H3,(H,17,18,19)
InChIKeyCNQMABMARZVNQA-UHFFFAOYSA-N
XLogP2.80
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 35033379
N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099465
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
4-(methylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 55042397
N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16953504
6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 103542800
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
2,5-dimethyl-N-(3-methyl-2-pyridinyl)furan-3-carboxamide
CID 25344560
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
1-methyl-N-(3-methyl-2-pyridinyl)-2-oxopyridine-4-carboxamide
CID 103610894
4-ethoxy-3-methoxy-N-(3-methyl-2-pyridinyl)benzamide
CID 25344175

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 17394587) is N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1cccnc1NC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is CNQMABMARZVNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-4-2-7-17-15(11)18-16(19)12-5-6-13-14(10-12)21-9-3-8-20-13/h2,4-7,10H,3,8-9H2,1H3,(H,17,18,19).
What are the key properties of N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 17394587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).