3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one

C16H12N2O3 — CID 25268557

IUPAC3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one
SMILESCOc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
InChIInChI=1S/C16H12N2O3/c1-20-11-6-4-10(5-7-11)12-9-21-16-14(12)18-8-2-3-13(18)15(19)17-16/h2-9H,1H3,(H,17,19)
InChIKeyILWRFQPNMHSIGM-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.05
Rot. Bonds2

About 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one

3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one (PubChem CID 25268557) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one
PubChem CID25268557
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one
SMILESCOc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
InChIInChI=1S/C16H12N2O3/c1-20-11-6-4-10(5-7-11)12-9-21-16-14(12)18-8-2-3-13(18)15(19)17-16/h2-9H,1H3,(H,17,19)
InChIKeyILWRFQPNMHSIGM-UHFFFAOYSA-N
XLogP3.05
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Benzooxazol-2-yl-phenyl)-pyrrolo[3,4-b]pyridine-5,7-dione
CID 649463
N-Furan-2-ylmethyl-2-(3-propionyl-indol-1-yl)-acetamide
CID 955329
N-[4-[8-(6-methoxy-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 141509631
N-{2-[5-(3-methoxyphenyl)pyridin-3-yl]-4-phenyl-1,3-oxazol-5-yl}acetamide
CID 5329359
N-{2-[5-(4-methoxyphenyl)pyridin-3-yl]-4-phenyl-1,3-oxazol-5-yl}acetamide
CID 5329360
methyl 1-{2-[(2-furylmethyl)amino]-2-oxoethyl}-1H-indole-3-carboxylate
CID 952055
2-[3-(2,2-dimethylpropanoyl)indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 973997
N-(2-furanylmethyl)-2-[3-(1-oxo-2-phenoxyethyl)-1-indolyl]acetamide
CID 2219483
2-[1-(furan-2-ylmethyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 10936884
2-[7-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 72696908
N-(6-methoxy-3-pyridinyl)-2-oxo-2-[1-(oxolan-2-ylmethyl)indol-3-yl]acetamide
CID 127038983
2-[1-(2-methoxyethyl)indol-3-yl]-2-oxo-N-(6-propan-2-yloxy-3-pyridinyl)acetamide
CID 127042239

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
The IUPAC name of 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one (CID 25268557) is 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
The canonical SMILES for 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one is COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
The InChIKey is ILWRFQPNMHSIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-20-11-6-4-10(5-7-11)12-9-21-16-14(12)18-8-2-3-13(18)15(19)17-16/h2-9H,1H3,(H,17,19).
What are the key properties of 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one?
3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one has a molecular weight of 280.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-oxa-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-8-one is sourced from PubChem (CID 25268557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).