13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene

C14H8BrClN2 — CID 103095134

IUPAC13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene
SMILESClc1cccn2c3c(nc12)Cc1cc(Br)ccc1-3
InChIInChI=1S/C14H8BrClN2/c15-9-3-4-10-8(6-9)7-12-13(10)18-5-1-2-11(16)14(18)17-12/h1-6H,7H2
InChIKeyPRYJPDPKRUITGG-UHFFFAOYSA-N
MW319.59 g/mol
LogP4.32
Rot. Bonds

About 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene

13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene (PubChem CID 103095134) has the molecular formula C14H8BrClN2 and a molecular weight of 319.59 g/mol. Its IUPAC name is 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene.

Molecular Properties

Compound Name13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene
PubChem CID103095134
Molecular FormulaC14H8BrClN2
Molecular Weight319.59 g/mol
Exact Mass317.96
IUPAC Name13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene
SMILESClc1cccn2c3c(nc12)Cc1cc(Br)ccc1-3
InChIInChI=1S/C14H8BrClN2/c15-9-3-4-10-8(6-9)7-12-13(10)18-5-1-2-11(16)14(18)17-12/h1-6H,7H2
InChIKeyPRYJPDPKRUITGG-UHFFFAOYSA-N
XLogP4.32
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene?
The IUPAC name of 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene (CID 103095134) is 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene.
What is the SMILES notation for 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene?
The canonical SMILES for 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene is Clc1cccn2c3c(nc12)Cc1cc(Br)ccc1-3.
What is the InChIKey of 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene?
The InChIKey is PRYJPDPKRUITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2/c15-9-3-4-10-8(6-9)7-12-13(10)18-5-1-2-11(16)14(18)17-12/h1-6H,7H2.
What are the key properties of 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene?
13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene has a molecular weight of 319.59 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-6-chloro-2,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene is sourced from PubChem (CID 103095134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).