17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one

C18H14BrNO2 — CID 66999647

IUPAC17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one
SMILESCc1cccc2c1C1CC(=O)C=CN1c1ccc(Br)cc1O2
InChIInChI=1S/C18H14BrNO2/c1-11-3-2-4-16-18(11)15-10-13(21)7-8-20(15)14-6-5-12(19)9-17(14)22-16/h2-9,15H,10H2,1H3
InChIKeyWSLZYRLYWUVSIP-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.90
Rot. Bonds

About 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one

17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one (PubChem CID 66999647) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one.

Molecular Properties

Compound Name17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one
PubChem CID66999647
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one
SMILESCc1cccc2c1C1CC(=O)C=CN1c1ccc(Br)cc1O2
InChIInChI=1S/C18H14BrNO2/c1-11-3-2-4-16-18(11)15-10-13(21)7-8-20(15)14-6-5-12(19)9-17(14)22-16/h2-9,15H,10H2,1H3
InChIKeyWSLZYRLYWUVSIP-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one?
The IUPAC name of 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one (CID 66999647) is 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one.
What is the SMILES notation for 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one?
The canonical SMILES for 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one is Cc1cccc2c1C1CC(=O)C=CN1c1ccc(Br)cc1O2.
What is the InChIKey of 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one?
The InChIKey is WSLZYRLYWUVSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2/c1-11-3-2-4-16-18(11)15-10-13(21)7-8-20(15)14-6-5-12(19)9-17(14)22-16/h2-9,15H,10H2,1H3.
What are the key properties of 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one?
17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one has a molecular weight of 356.22 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one is sourced from PubChem (CID 66999647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).