1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]

C18H28N2O2 — CID 136561007

IUPAC1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]
SMILESCC(C)OCCN1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C18H28N2O2/c1-15(2)21-12-11-20-9-7-18(8-10-20)14-19-13-16-5-3-4-6-17(16)22-18/h3-6,15,19H,7-14H2,1-2H3
InChIKeyQWQNZEIIVOYHGJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.43
Rot. Bonds4

About 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]

1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine] (PubChem CID 136561007) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]
PubChem CID136561007
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]
SMILESCC(C)OCCN1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C18H28N2O2/c1-15(2)21-12-11-20-9-7-18(8-10-20)14-19-13-16-5-3-4-6-17(16)22-18/h3-6,15,19H,7-14H2,1-2H3
InChIKeyQWQNZEIIVOYHGJ-UHFFFAOYSA-N
XLogP2.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine] (CID 136561007) is 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine] is CC(C)OCCN1CCC2(CC1)CNCc1ccccc1O2.
What is the InChIKey of 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]?
The InChIKey is QWQNZEIIVOYHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15(2)21-12-11-20-9-7-18(8-10-20)14-19-13-16-5-3-4-6-17(16)22-18/h3-6,15,19H,7-14H2,1-2H3.
What are the key properties of 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]?
1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine] has a molecular weight of 304.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 136561007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).