2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one

C25H16N2O3 — CID 12609766

IUPAC2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one
SMILESCc1cccc2c1nc(C)c1nc(-c3cc4c(ccc5ccccc54)oc3=O)oc12
InChIInChI=1S/C25H16N2O3/c1-13-6-5-9-17-21(13)26-14(2)22-23(17)30-24(27-22)19-12-18-16-8-4-3-7-15(16)10-11-20(18)29-25(19)28/h3-12H,1-2H3
InChIKeyJCSCRJOTSFGCCR-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.92
Rot. Bonds1

About 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one

2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one (PubChem CID 12609766) has the molecular formula C25H16N2O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one
PubChem CID12609766
Molecular FormulaC25H16N2O3
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one
SMILESCc1cccc2c1nc(C)c1nc(-c3cc4c(ccc5ccccc54)oc3=O)oc12
InChIInChI=1S/C25H16N2O3/c1-13-6-5-9-17-21(13)26-14(2)22-23(17)30-24(27-22)19-12-18-16-8-4-3-7-15(16)10-11-20(18)29-25(19)28/h3-12H,1-2H3
InChIKeyJCSCRJOTSFGCCR-UHFFFAOYSA-N
XLogP5.92
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 3978901
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CID 162410575
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
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CID 20904250
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CID 102171378
14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one
CID 20869192
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
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CID 71734520
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2-(2-methoxyphenyl)-8-methyl-3,1-benzoxazin-4-one
CID 11149809
2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
CID 155812709

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one?
The IUPAC name of 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one (CID 12609766) is 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one is Cc1cccc2c1nc(C)c1nc(-c3cc4c(ccc5ccccc54)oc3=O)oc12.
What is the InChIKey of 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one?
The InChIKey is JCSCRJOTSFGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O3/c1-13-6-5-9-17-21(13)26-14(2)22-23(17)30-24(27-22)19-12-18-16-8-4-3-7-15(16)10-11-20(18)29-25(19)28/h3-12H,1-2H3.
What are the key properties of 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one?
2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one has a molecular weight of 392.41 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one is sourced from PubChem (CID 12609766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).