3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one

C15H8BrNO — CID 21252817

IUPAC3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
SMILESO=c1c(Br)cn2c3ccccc3c3cccc1c32
InChIInChI=1S/C15H8BrNO/c16-12-8-17-13-7-2-1-4-9(13)10-5-3-6-11(14(10)17)15(12)18/h1-8H
InChIKeyODFIKXDGTMIXEU-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.81
Rot. Bonds

About 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one

3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one (PubChem CID 21252817) has the molecular formula C15H8BrNO and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
PubChem CID21252817
Molecular FormulaC15H8BrNO
Molecular Weight298.14 g/mol
Exact Mass296.98
IUPAC Name3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one
SMILESO=c1c(Br)cn2c3ccccc3c3cccc1c32
InChIInChI=1S/C15H8BrNO/c16-12-8-17-13-7-2-1-4-9(13)10-5-3-6-11(14(10)17)15(12)18/h1-8H
InChIKeyODFIKXDGTMIXEU-UHFFFAOYSA-N
XLogP3.81
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-1-methylquinolin-4-one
CID 23279589
bis(8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaen-10-yl)-dimethylsilane
CID 59221951
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
3-chloro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-one
CID 155929728
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
1-bromo-9-ethylcarbazole
CID 19736997
8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one
CID 167125984
3-acetyl-8-bromo-1-methylquinolin-4-one
CID 86732744
3,19-di(carbazol-9-yl)-1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10,13,15,17(34),19,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832328
1-bromo-9-propylcarbazole
CID 141387102
6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene
CID 121385973
11-fluoro-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 163712708

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
The IUPAC name of 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one (CID 21252817) is 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one.
What is the SMILES notation for 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
The canonical SMILES for 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one is O=c1c(Br)cn2c3ccccc3c3cccc1c32.
What is the InChIKey of 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
The InChIKey is ODFIKXDGTMIXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO/c16-12-8-17-13-7-2-1-4-9(13)10-5-3-6-11(14(10)17)15(12)18/h1-8H.
What are the key properties of 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one?
3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one has a molecular weight of 298.14 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-4-one is sourced from PubChem (CID 21252817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).