(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone

C21H22N2O2 — CID 134795585

IUPAC(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC(Cc4ccccc4)=NO3)C2)cc1
InChIInChI=1S/C21H22N2O2/c1-16-7-9-18(10-8-16)20(24)23-12-11-21(15-23)14-19(22-25-21)13-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyJZRPNQPOOHEHQA-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.60
Rot. Bonds3

About (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone

(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone (PubChem CID 134795585) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone
PubChem CID134795585
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC(Cc4ccccc4)=NO3)C2)cc1
InChIInChI=1S/C21H22N2O2/c1-16-7-9-18(10-8-16)20(24)23-12-11-21(15-23)14-19(22-25-21)13-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyJZRPNQPOOHEHQA-UHFFFAOYSA-N
XLogP3.60
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Nolasiban
CID 52947354
Phenyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134788212
(4-Tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
CID 46904984
(4-Tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
CID 46904986
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134791614
[4-(Trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134793533
2-fluoro-N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 24715344
N-ethyl-2-fluoro-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 46137884
2-[[(4S)-6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-3-yl]methyl]isoindole-1,3-dione
CID 118706720
N-methyl-7-(3-methylbenzoyl)-N-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 118739504
(2-Fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
CID 134788460
(3-Propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 134789219

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone (CID 134795585) is (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC3(CC(Cc4ccccc4)=NO3)C2)cc1.
What is the InChIKey of (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone?
The InChIKey is JZRPNQPOOHEHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-16-7-9-18(10-8-16)20(24)23-12-11-21(15-23)14-19(22-25-21)13-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3.
What are the key properties of (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone?
(3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone has a molecular weight of 334.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 134795585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).