3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H24N2O5 — CID 171912914

IUPAC3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(C(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)CC2)OC1=O
InChIInChI=1S/C25H24N2O5/c1-26-16-25(32-24(26)30)10-5-12-27(13-11-25)22(28)19-8-4-7-17(14-19)20-15-18-6-2-3-9-21(18)31-23(20)29/h2-4,6-9,14-15H,5,10-13,16H2,1H3
InChIKeyVLWIBBXREBBTCW-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.91
Rot. Bonds2

About 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 171912914) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID171912914
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(C(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)CC2)OC1=O
InChIInChI=1S/C25H24N2O5/c1-26-16-25(32-24(26)30)10-5-12-27(13-11-25)22(28)19-8-4-7-17(14-19)20-15-18-6-2-3-9-21(18)31-23(20)29/h2-4,6-9,14-15H,5,10-13,16H2,1H3
InChIKeyVLWIBBXREBBTCW-UHFFFAOYSA-N
XLogP3.91
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

8-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 171907092
3-[3-(3-amino-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]chromen-2-one
CID 171910561
3-[3-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]chromen-2-one
CID 171914664
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661
3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one
CID 171389799
3-[3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]phenyl]chromen-2-one
CID 171385946
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95723493
3-methyl-8-[2-(3-methylphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740003
acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
CID 172897042
(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125171131
3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one
CID 171909101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 171912914) is 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1CC2(CCCN(C(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)CC2)OC1=O.
What is the InChIKey of 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is VLWIBBXREBBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-26-16-25(32-24(26)30)10-5-12-27(13-11-25)22(28)19-8-4-7-17(14-19)20-15-18-6-2-3-9-21(18)31-23(20)29/h2-4,6-9,14-15H,5,10-13,16H2,1H3.
What are the key properties of 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 432.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 171912914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).