12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine

C14H10BrN3 — CID 114265496

IUPAC12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine
SMILESNc1ccc2nc3c(n2c1)Cc1ccc(Br)cc1-3
InChIInChI=1S/C14H10BrN3/c15-9-2-1-8-5-12-14(11(8)6-9)17-13-4-3-10(16)7-18(12)13/h1-4,6-7H,5,16H2
InChIKeyNQINSMPZAPJZGO-UHFFFAOYSA-N
MW300.16 g/mol
LogP3.25
Rot. Bonds

About 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine

12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine (PubChem CID 114265496) has the molecular formula C14H10BrN3 and a molecular weight of 300.16 g/mol. Its IUPAC name is 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine.

Molecular Properties

Compound Name12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine
PubChem CID114265496
Molecular FormulaC14H10BrN3
Molecular Weight300.16 g/mol
Exact Mass299.01
IUPAC Name12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine
SMILESNc1ccc2nc3c(n2c1)Cc1ccc(Br)cc1-3
InChIInChI=1S/C14H10BrN3/c15-9-2-1-8-5-12-14(11(8)6-9)17-13-4-3-10(16)7-18(12)13/h1-4,6-7H,5,16H2
InChIKeyNQINSMPZAPJZGO-UHFFFAOYSA-N
XLogP3.25
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine?
The IUPAC name of 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine (CID 114265496) is 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine.
What is the SMILES notation for 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine?
The canonical SMILES for 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine is Nc1ccc2nc3c(n2c1)Cc1ccc(Br)cc1-3.
What is the InChIKey of 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine?
The InChIKey is NQINSMPZAPJZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3/c15-9-2-1-8-5-12-14(11(8)6-9)17-13-4-3-10(16)7-18(12)13/h1-4,6-7H,5,16H2.
What are the key properties of 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine?
12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine has a molecular weight of 300.16 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-4-amine is sourced from PubChem (CID 114265496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).