6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C16H15ClN2O3 — CID 35032658

IUPAC6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cccnc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H15ClN2O3/c1-10-4-2-5-18-15(10)19-16(20)11-8-12(17)14-13(9-11)21-6-3-7-22-14/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19,20)
InChIKeyHLVBRPXSOFUUKF-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.46
Rot. Bonds2

About 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 35032658) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID35032658
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cccnc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H15ClN2O3/c1-10-4-2-5-18-15(10)19-16(20)11-8-12(17)14-13(9-11)21-6-3-7-22-14/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19,20)
InChIKeyHLVBRPXSOFUUKF-UHFFFAOYSA-N
XLogP3.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 35032658) is 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1cccnc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is HLVBRPXSOFUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-4-2-5-18-15(10)19-16(20)11-8-12(17)14-13(9-11)21-6-3-7-22-14/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19,20).
What are the key properties of 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 318.76 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 35032658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).