13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C14H7BrN2 — CID 156630807

IUPAC13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESBrc1cc2ccc3ncnc4ccc(c1)c2c34
InChIInChI=1S/C14H7BrN2/c15-10-5-8-1-3-11-14-12(17-7-16-11)4-2-9(6-10)13(8)14/h1-7H
InChIKeyMXLOVPLXHCPFMH-UHFFFAOYSA-N
MW283.13 g/mol
LogP4.14
Rot. Bonds

About 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 156630807) has the molecular formula C14H7BrN2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

Compound Name13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
PubChem CID156630807
Molecular FormulaC14H7BrN2
Molecular Weight283.13 g/mol
Exact Mass281.98
IUPAC Name13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESBrc1cc2ccc3ncnc4ccc(c1)c2c34
InChIInChI=1S/C14H7BrN2/c15-10-5-8-1-3-11-14-12(17-7-16-11)4-2-9(6-10)13(8)14/h1-7H
InChIKeyMXLOVPLXHCPFMH-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6,13-dibromo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
CID 155655747
1,2,6,8-tetrabromonaphthalene
CID 135202272
2,6-dibromonaphthalene
CID 640591
6,13-dimethyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 67547862
6-bromo-2-(iodomethyl)quinoline
CID 89441334
6-bromo-4-chloroquinazoline;hydrochloride
CID 75529861
6-bromo-3-chloroisoquinoline
CID 22607530
5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 175392116
bis(6-bromoquinoline);hydrate
CID 174834691
6-bromo-2-(tribromomethyl)quinoline
CID 59321582
6-bromo-3-chlorocinnoline
CID 163198532
7-bromo-5-N-[(4-methoxyphenyl)methyl]quinazoline-4,5-diamine
CID 168957326

Frequently Asked Questions

What is the IUPAC name of 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The IUPAC name of 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 156630807) is 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.
What is the SMILES notation for 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The canonical SMILES for 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is Brc1cc2ccc3ncnc4ccc(c1)c2c34.
What is the InChIKey of 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The InChIKey is MXLOVPLXHCPFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2/c15-10-5-8-1-3-11-14-12(17-7-16-11)4-2-9(6-10)13(8)14/h1-7H.
What are the key properties of 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 283.13 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 156630807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).