7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H33N3O2 — CID 126463261

IUPAC7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1CCC2(CCN(Cc3ccc4c(c3)CN(Cc3ccoc3)CCO4)C2)C1
InChIInChI=1S/C24H33N3O2/c1-2-25-8-6-24(18-25)7-9-27(19-24)14-20-3-4-23-22(13-20)16-26(10-12-29-23)15-21-5-11-28-17-21/h3-5,11,13,17H,2,6-10,12,14-16,18-19H2,1H3
InChIKeyXGNKTOGTWOLCEP-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.59
Rot. Bonds5

About 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126463261) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126463261
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1CCC2(CCN(Cc3ccc4c(c3)CN(Cc3ccoc3)CCO4)C2)C1
InChIInChI=1S/C24H33N3O2/c1-2-25-8-6-24(18-25)7-9-27(19-24)14-20-3-4-23-22(13-20)16-26(10-12-29-23)15-21-5-11-28-17-21/h3-5,11,13,17H,2,6-10,12,14-16,18-19H2,1H3
InChIKeyXGNKTOGTWOLCEP-UHFFFAOYSA-N
XLogP3.59
TPSA32.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 126463261) is 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is CCN1CCC2(CCN(Cc3ccc4c(c3)CN(Cc3ccoc3)CCO4)C2)C1.
What is the InChIKey of 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XGNKTOGTWOLCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-2-25-8-6-24(18-25)7-9-27(19-24)14-20-3-4-23-22(13-20)16-26(10-12-29-23)15-21-5-11-28-17-21/h3-5,11,13,17H,2,6-10,12,14-16,18-19H2,1H3.
What are the key properties of 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 395.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126463261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).