1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one

C29H30N2O3 — CID 69279831

IUPAC1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)C(C)(c4ccccc4)c4ccccc4)CC3)C2)c1
InChIInChI=1S/C29H30N2O3/c1-28(23-11-5-3-6-12-23,24-13-7-4-8-14-24)27(32)31-18-16-29(17-19-31)21-26(30-34-29)22-10-9-15-25(20-22)33-2/h3-15,20H,16-19,21H2,1-2H3
InChIKeyBQVPEZNEGYDHLD-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.19
Rot. Bonds5

About 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one

1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one (PubChem CID 69279831) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
PubChem CID69279831
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)C(C)(c4ccccc4)c4ccccc4)CC3)C2)c1
InChIInChI=1S/C29H30N2O3/c1-28(23-11-5-3-6-12-23,24-13-7-4-8-14-24)27(32)31-18-16-29(17-19-31)21-26(30-34-29)22-10-9-15-25(20-22)33-2/h3-15,20H,16-19,21H2,1-2H3
InChIKeyBQVPEZNEGYDHLD-UHFFFAOYSA-N
XLogP5.19
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
CID 69279340
4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684782
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782087
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 69279350
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
CID 173159248
3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323247
3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 69278830
3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964834
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[(2-methylphenyl)methyl]carbamate
CID 69278098
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-chlorophenyl)carbamate
CID 69277979

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one?
The IUPAC name of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one (CID 69279831) is 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one is COc1cccc(C2=NOC3(CCN(C(=O)C(C)(c4ccccc4)c4ccccc4)CC3)C2)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one?
The InChIKey is BQVPEZNEGYDHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-28(23-11-5-3-6-12-23,24-13-7-4-8-14-24)27(32)31-18-16-29(17-19-31)21-26(30-34-29)22-10-9-15-25(20-22)33-2/h3-15,20H,16-19,21H2,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one?
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one has a molecular weight of 454.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one is sourced from PubChem (CID 69279831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).