1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane

C22H34ClN3O2 — CID 143932711

IUPAC1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane
SMILESCCN1CCC2(CC1)CC2.O=C1CCN(c2cccc(Cl)c2)CCN1CCO
InChIInChI=1S/C13H17ClN2O2.C9H17N/c14-11-2-1-3-12(10-11)15-5-4-13(18)16(7-6-15)8-9-17;1-2-10-7-5-9(3-4-9)6-8-10/h1-3,10,17H,4-9H2;2-8H2,1H3
InChIKeyKCOVRTRLOIZQIM-UHFFFAOYSA-N
MW407.99 g/mol
LogP3.25
Rot. Bonds4

About 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane

1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane (PubChem CID 143932711) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane
PubChem CID143932711
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC Name1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane
SMILESCCN1CCC2(CC1)CC2.O=C1CCN(c2cccc(Cl)c2)CCN1CCO
InChIInChI=1S/C13H17ClN2O2.C9H17N/c14-11-2-1-3-12(10-11)15-5-4-13(18)16(7-6-15)8-9-17;1-2-10-7-5-9(3-4-9)6-8-10/h1-3,10,17H,4-9H2;2-8H2,1H3
InChIKeyKCOVRTRLOIZQIM-UHFFFAOYSA-N
XLogP3.25
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane?
The IUPAC name of 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane (CID 143932711) is 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane?
The canonical SMILES for 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane is CCN1CCC2(CC1)CC2.O=C1CCN(c2cccc(Cl)c2)CCN1CCO.
What is the InChIKey of 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane?
The InChIKey is KCOVRTRLOIZQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C9H17N/c14-11-2-1-3-12(10-11)15-5-4-13(18)16(7-6-15)8-9-17;1-2-10-7-5-9(3-4-9)6-8-10/h1-3,10,17H,4-9H2;2-8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane?
1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane has a molecular weight of 407.99 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane is sourced from PubChem (CID 143932711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).