(2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine

C19H19Cl2N3 — CID 68523009

IUPAC(2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine
SMILESClc1ccc(Nc2cc3c4c(c2)[C@H]2CNC[C@H]2CN4CC3)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3/c20-13-1-2-18(17(21)6-13)23-14-5-11-3-4-24-10-12-8-22-9-16(12)15(7-14)19(11)24/h1-2,5-7,12,16,22-23H,3-4,8-10H2/t12-,16-/m0/s1
InChIKeyOZJIOZNTDODJBY-LRDDRELGSA-N
MW360.29 g/mol
LogP4.42
Rot. Bonds2

About (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine

(2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine (PubChem CID 68523009) has the molecular formula C19H19Cl2N3 and a molecular weight of 360.29 g/mol. Its IUPAC name is (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine.

Molecular Properties

Compound Name(2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine
PubChem CID68523009
Molecular FormulaC19H19Cl2N3
Molecular Weight360.29 g/mol
Exact Mass359.10
IUPAC Name(2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine
SMILESClc1ccc(Nc2cc3c4c(c2)[C@H]2CNC[C@H]2CN4CC3)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3/c20-13-1-2-18(17(21)6-13)23-14-5-11-3-4-24-10-12-8-22-9-16(12)15(7-14)19(11)24/h1-2,5-7,12,16,22-23H,3-4,8-10H2/t12-,16-/m0/s1
InChIKeyOZJIOZNTDODJBY-LRDDRELGSA-N
XLogP4.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
The IUPAC name of (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine (CID 68523009) is (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine.
What is the SMILES notation for (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
The canonical SMILES for (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine is Clc1ccc(Nc2cc3c4c(c2)[C@H]2CNC[C@H]2CN4CC3)c(Cl)c1.
What is the InChIKey of (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
The InChIKey is OZJIOZNTDODJBY-LRDDRELGSA-N. The full InChI is InChI=1S/C19H19Cl2N3/c20-13-1-2-18(17(21)6-13)23-14-5-11-3-4-24-10-12-8-22-9-16(12)15(7-14)19(11)24/h1-2,5-7,12,16,22-23H,3-4,8-10H2/t12-,16-/m0/s1.
What are the key properties of (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
(2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine has a molecular weight of 360.29 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(2,4-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine is sourced from PubChem (CID 68523009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).