6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C18H19ClN2O4 — CID 27170982

IUPAC6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(=O)[nH]1
InChIInChI=1S/C18H19ClN2O4/c1-10-6-11(2)21-18(23)13(10)9-20-17(22)12-7-14(19)16-15(8-12)24-4-3-5-25-16/h6-8H,3-5,9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyRHHWUODHISHOPU-UHFFFAOYSA-N
MW362.81 g/mol
LogP2.74
Rot. Bonds3

About 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 27170982) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID27170982
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(=O)[nH]1
InChIInChI=1S/C18H19ClN2O4/c1-10-6-11(2)21-18(23)13(10)9-20-17(22)12-7-14(19)16-15(8-12)24-4-3-5-25-16/h6-8H,3-5,9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyRHHWUODHISHOPU-UHFFFAOYSA-N
XLogP2.74
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide
CID 170064947
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-piperidin-1-ylpyridine-4-carboxamide
CID 86672645
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55407133
(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 118096657
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 27170982) is 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(=O)[nH]1.
What is the InChIKey of 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is RHHWUODHISHOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-10-6-11(2)21-18(23)13(10)9-20-17(22)12-7-14(19)16-15(8-12)24-4-3-5-25-16/h6-8H,3-5,9H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 362.81 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 27170982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).