2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide

C25H30N4O3 — CID 98066087

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide
SMILESCc1cc2nccc(C3CCC(CNC(=O)Cc4ccc5c(c4)OCCCO5)CC3)n2n1
InChIInChI=1S/C25H30N4O3/c1-17-13-24-26-10-9-21(29(24)28-17)20-6-3-18(4-7-20)16-27-25(30)15-19-5-8-22-23(14-19)32-12-2-11-31-22/h5,8-10,13-14,18,20H,2-4,6-7,11-12,15-16H2,1H3,(H,27,30)
InChIKeyBCNDOENFFRQJTI-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.83
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide (PubChem CID 98066087) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide
PubChem CID98066087
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide
SMILESCc1cc2nccc(C3CCC(CNC(=O)Cc4ccc5c(c4)OCCCO5)CC3)n2n1
InChIInChI=1S/C25H30N4O3/c1-17-13-24-26-10-9-21(29(24)28-17)20-6-3-18(4-7-20)16-27-25(30)15-19-5-8-22-23(14-19)32-12-2-11-31-22/h5,8-10,13-14,18,20H,2-4,6-7,11-12,15-16H2,1H3,(H,27,30)
InChIKeyBCNDOENFFRQJTI-UHFFFAOYSA-N
XLogP3.83
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide (CID 98066087) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide is Cc1cc2nccc(C3CCC(CNC(=O)Cc4ccc5c(c4)OCCCO5)CC3)n2n1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide?
The InChIKey is BCNDOENFFRQJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-13-24-26-10-9-21(29(24)28-17)20-6-3-18(4-7-20)16-27-25(30)15-19-5-8-22-23(14-19)32-12-2-11-31-22/h5,8-10,13-14,18,20H,2-4,6-7,11-12,15-16H2,1H3,(H,27,30).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 98066087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).