8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

C23H33N3O3 — CID 155999557

IUPAC8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESO=C(CCN1CCCCCC1)N1CCCC2(C1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C23H33N3O3/c27-21(11-16-24-13-6-1-2-7-14-24)25-15-8-12-23(18-25)19-26(22(28)17-29-23)20-9-4-3-5-10-20/h3-5,9-10H,1-2,6-8,11-19H2
InChIKeyZUOBKUMCKFHKHR-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.68
Rot. Bonds4

About 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (PubChem CID 155999557) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
PubChem CID155999557
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESO=C(CCN1CCCCCC1)N1CCCC2(C1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C23H33N3O3/c27-21(11-16-24-13-6-1-2-7-14-24)25-15-8-12-23(18-25)19-26(22(28)17-29-23)20-9-4-3-5-10-20/h3-5,9-10H,1-2,6-8,11-19H2
InChIKeyZUOBKUMCKFHKHR-UHFFFAOYSA-N
XLogP2.68
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (CID 155999557) is 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is O=C(CCN1CCCCCC1)N1CCCC2(C1)CN(c1ccccc1)C(=O)CO2.
What is the InChIKey of 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZUOBKUMCKFHKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c27-21(11-16-24-13-6-1-2-7-14-24)25-15-8-12-23(18-25)19-26(22(28)17-29-23)20-9-4-3-5-10-20/h3-5,9-10H,1-2,6-8,11-19H2.
What are the key properties of 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 399.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(azepan-1-yl)propanoyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155999557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).