13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one

C21H18BrNO2 — CID 15469331

IUPAC13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one
SMILESCc1ccc(N2C3Cc4ccc5c(C)cc(=O)oc5c4CC32)c(Br)c1
InChIInChI=1S/C21H18BrNO2/c1-11-3-6-17(16(22)7-11)23-18-9-13-4-5-14-12(2)8-20(24)25-21(14)15(13)10-19(18)23/h3-8,18-19H,9-10H2,1-2H3
InChIKeyNOIXGOOJXDAYOH-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.53
Rot. Bonds1

About 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one

13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one (PubChem CID 15469331) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one
PubChem CID15469331
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one
SMILESCc1ccc(N2C3Cc4ccc5c(C)cc(=O)oc5c4CC32)c(Br)c1
InChIInChI=1S/C21H18BrNO2/c1-11-3-6-17(16(22)7-11)23-18-9-13-4-5-14-12(2)8-20(24)25-21(14)15(13)10-19(18)23/h3-8,18-19H,9-10H2,1-2H3
InChIKeyNOIXGOOJXDAYOH-UHFFFAOYSA-N
XLogP4.53
TPSA33.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one?
The IUPAC name of 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one (CID 15469331) is 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one?
The canonical SMILES for 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one is Cc1ccc(N2C3Cc4ccc5c(C)cc(=O)oc5c4CC32)c(Br)c1.
What is the InChIKey of 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one?
The InChIKey is NOIXGOOJXDAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-11-3-6-17(16(22)7-11)23-18-9-13-4-5-14-12(2)8-20(24)25-21(14)15(13)10-19(18)23/h3-8,18-19H,9-10H2,1-2H3.
What are the key properties of 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one?
13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one has a molecular weight of 396.28 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-bromo-4-methylphenyl)-6-methyl-3-oxa-13-azatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 15469331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).