14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one

C16H11NO2 — CID 45139246

IUPAC14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
SMILESCc1coc2c1c(=O)[nH]c1c3ccccc3ccc12
InChIInChI=1S/C16H11NO2/c1-9-8-19-15-12-7-6-10-4-2-3-5-11(10)14(12)17-16(18)13(9)15/h2-8H,1H3,(H,17,18)
InChIKeyICYHLEZATYLZKI-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.74
Rot. Bonds

About 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one

14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one (PubChem CID 45139246) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one.

Molecular Properties

Compound Name14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
PubChem CID45139246
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
SMILESCc1coc2c1c(=O)[nH]c1c3ccccc3ccc12
InChIInChI=1S/C16H11NO2/c1-9-8-19-15-12-7-6-10-4-2-3-5-11(10)14(12)17-16(18)13(9)15/h2-8H,1H3,(H,17,18)
InChIKeyICYHLEZATYLZKI-UHFFFAOYSA-N
XLogP3.74
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(7,9-dimethyl-4,5-dioxo-3-phenylbenzo[g][1]benzofuran-6-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
The IUPAC name of 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one (CID 45139246) is 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one.
What is the SMILES notation for 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
The canonical SMILES for 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one is Cc1coc2c1c(=O)[nH]c1c3ccccc3ccc12.
What is the InChIKey of 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
The InChIKey is ICYHLEZATYLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c1-9-8-19-15-12-7-6-10-4-2-3-5-11(10)14(12)17-16(18)13(9)15/h2-8H,1H3,(H,17,18).
What are the key properties of 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one has a molecular weight of 249.27 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-12-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one is sourced from PubChem (CID 45139246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).