4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H31N5O2 — CID 126462983

IUPAC4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCc1ccc(CN2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)o1
InChIInChI=1S/C25H31N5O2/c1-2-22-5-6-23(32-22)19-29-14-15-31-24-7-4-20(16-21(24)18-29)17-28-10-12-30(13-11-28)25-26-8-3-9-27-25/h3-9,16H,2,10-15,17-19H2,1H3
InChIKeyJYCJAOWZIGIGBH-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.35
Rot. Bonds6

About 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126462983) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126462983
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCc1ccc(CN2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)o1
InChIInChI=1S/C25H31N5O2/c1-2-22-5-6-23(32-22)19-29-14-15-31-24-7-4-20(16-21(24)18-29)17-28-10-12-30(13-11-28)25-26-8-3-9-27-25/h3-9,16H,2,10-15,17-19H2,1H3
InChIKeyJYCJAOWZIGIGBH-UHFFFAOYSA-N
XLogP3.35
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 126462983) is 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCc1ccc(CN2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)o1.
What is the InChIKey of 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JYCJAOWZIGIGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-2-22-5-6-23(32-22)19-29-14-15-31-24-7-4-20(16-21(24)18-29)17-28-10-12-30(13-11-28)25-26-8-3-9-27-25/h3-9,16H,2,10-15,17-19H2,1H3.
What are the key properties of 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 433.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126462983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).