1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one

C23H31N3O3 — CID 138016287

IUPAC1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CCC12CCOCC2
InChIInChI=1S/C23H31N3O3/c1-25-14-15-26(13-10-23(25)11-16-28-17-12-23)22(27)9-5-8-21-24-18-20(29-21)19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-17H2,1H3
InChIKeyIXSNLGRLWAXBHE-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.38
Rot. Bonds5

About 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one

1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (PubChem CID 138016287) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
PubChem CID138016287
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CCC12CCOCC2
InChIInChI=1S/C23H31N3O3/c1-25-14-15-26(13-10-23(25)11-16-28-17-12-23)22(27)9-5-8-21-24-18-20(29-21)19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-17H2,1H3
InChIKeyIXSNLGRLWAXBHE-UHFFFAOYSA-N
XLogP3.38
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-hydroxy-1-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperidine-4-carboxylic acid
CID 119251502
2-[1-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178434
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55691412
6-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136530
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 39718387
N-(3-methoxypropyl)-2-[4-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55685915
3-fluoro-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258251
1-(2-methylpiperazin-1-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 119470188
1-[3-(hydroxymethyl)piperidin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 110890206
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55686824
1-[4-(methylamino)piperidin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
CID 119560940
N-[(4-hydroxyoxan-4-yl)methyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 111486053

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (CID 138016287) is 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is CN1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CCC12CCOCC2.
What is the InChIKey of 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The InChIKey is IXSNLGRLWAXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-25-14-15-26(13-10-23(25)11-16-28-17-12-23)22(27)9-5-8-21-24-18-20(29-21)19-6-3-2-4-7-19/h2-4,6-7,18H,5,8-17H2,1H3.
What are the key properties of 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 138016287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).