2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide

C20H23ClN2O4 — CID 55747469

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
SMILESCC(C)Oc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cn1
InChIInChI=1S/C20H23ClN2O4/c1-13(2)27-19-5-4-14(12-23-19)11-22-18(24)10-15-8-16(21)20-17(9-15)25-6-3-7-26-20/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,24)
InChIKeyHMPSSCIZEGHFGM-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.54
Rot. Bonds6

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide (PubChem CID 55747469) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
PubChem CID55747469
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
SMILESCC(C)Oc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cn1
InChIInChI=1S/C20H23ClN2O4/c1-13(2)27-19-5-4-14(12-23-19)11-22-18(24)10-15-8-16(21)20-17(9-15)25-6-3-7-26-20/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,24)
InChIKeyHMPSSCIZEGHFGM-UHFFFAOYSA-N
XLogP3.54
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 18155595
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 55501916
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide (CID 55747469) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide is CC(C)Oc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cn1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
The InChIKey is HMPSSCIZEGHFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-13(2)27-19-5-4-14(12-23-19)11-22-18(24)10-15-8-16(21)20-17(9-15)25-6-3-7-26-20/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide has a molecular weight of 390.87 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 55747469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).