3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H27N5O3 — CID 110076363

IUPAC3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1OC2(CCCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)CN1CCc1ccccc1
InChIInChI=1S/C25H27N5O3/c31-23(21-8-4-9-22(16-21)30-18-26-27-19-30)28-13-5-11-25(12-15-28)17-29(24(32)33-25)14-10-20-6-2-1-3-7-20/h1-4,6-9,16,18-19H,5,10-15,17H2
InChIKeyHFFFZUAHBXEVGP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.33
Rot. Bonds5

About 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 110076363) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID110076363
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1OC2(CCCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)CN1CCc1ccccc1
InChIInChI=1S/C25H27N5O3/c31-23(21-8-4-9-22(16-21)30-18-26-27-19-30)28-13-5-11-25(12-15-28)17-29(24(32)33-25)14-10-20-6-2-1-3-7-20/h1-4,6-9,16,18-19H,5,10-15,17H2
InChIKeyHFFFZUAHBXEVGP-UHFFFAOYSA-N
XLogP3.33
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 110076363) is 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1OC2(CCCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)CN1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is HFFFZUAHBXEVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-23(21-8-4-9-22(16-21)30-18-26-27-19-30)28-13-5-11-25(12-15-28)17-29(24(32)33-25)14-10-20-6-2-1-3-7-20/h1-4,6-9,16,18-19H,5,10-15,17H2.
What are the key properties of 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 445.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 110076363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).