(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride

C14H14ClF2N3 — CID 69246778

IUPAC(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride
SMILESCl.Nc1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C14H13F2N3.ClH/c15-9-3-4-11(10(16)6-9)19-13-8-2-1-7(5-8)12(13)14(17)18-19;/h3-4,6-8H,1-2,5H2,(H2,17,18);1H/t7-,8+;/m1./s1
InChIKeyZNYIHZQPZGKZKT-WLYNEOFISA-N
MW297.74 g/mol
LogP3.52
Rot. Bonds1

About (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride

(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride (PubChem CID 69246778) has the molecular formula C14H14ClF2N3 and a molecular weight of 297.74 g/mol. Its IUPAC name is (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride.

Molecular Properties

Compound Name(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride
PubChem CID69246778
Molecular FormulaC14H14ClF2N3
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride
SMILESCl.Nc1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C14H13F2N3.ClH/c15-9-3-4-11(10(16)6-9)19-13-8-2-1-7(5-8)12(13)14(17)18-19;/h3-4,6-8H,1-2,5H2,(H2,17,18);1H/t7-,8+;/m1./s1
InChIKeyZNYIHZQPZGKZKT-WLYNEOFISA-N
XLogP3.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride?
The IUPAC name of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride (CID 69246778) is (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride.
What is the SMILES notation for (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride?
The canonical SMILES for (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride is Cl.Nc1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride?
The InChIKey is ZNYIHZQPZGKZKT-WLYNEOFISA-N. The full InChI is InChI=1S/C14H13F2N3.ClH/c15-9-3-4-11(10(16)6-9)19-13-8-2-1-7(5-8)12(13)14(17)18-19;/h3-4,6-8H,1-2,5H2,(H2,17,18);1H/t7-,8+;/m1./s1.
What are the key properties of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride?
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride has a molecular weight of 297.74 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride is sourced from PubChem (CID 69246778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).