N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

C22H16ClN5O — CID 11625514

IUPACN-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESClc1cc(Nc2ncnc3nn4ccccc4c23)ccc1OCc1ccccc1
InChIInChI=1S/C22H16ClN5O/c23-17-12-16(9-10-19(17)29-13-15-6-2-1-3-7-15)26-21-20-18-8-4-5-11-28(18)27-22(20)25-14-24-21/h1-12,14H,13H2,(H,24,25,26,27)
InChIKeySXKKJDFMAPGQSG-UHFFFAOYSA-N
MW401.86 g/mol
LogP5.25
Rot. Bonds5

About N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (PubChem CID 11625514) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
PubChem CID11625514
Molecular FormulaC22H16ClN5O
Molecular Weight401.86 g/mol
Exact Mass401.10
IUPAC NameN-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESClc1cc(Nc2ncnc3nn4ccccc4c23)ccc1OCc1ccccc1
InChIInChI=1S/C22H16ClN5O/c23-17-12-16(9-10-19(17)29-13-15-6-2-1-3-7-15)26-21-20-18-8-4-5-11-28(18)27-22(20)25-14-24-21/h1-12,14H,13H2,(H,24,25,26,27)
InChIKeySXKKJDFMAPGQSG-UHFFFAOYSA-N
XLogP5.25
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (CID 11625514) is N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.
What is the SMILES notation for N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The canonical SMILES for N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is Clc1cc(Nc2ncnc3nn4ccccc4c23)ccc1OCc1ccccc1.
What is the InChIKey of N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The InChIKey is SXKKJDFMAPGQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O/c23-17-12-16(9-10-19(17)29-13-15-6-2-1-3-7-15)26-21-20-18-8-4-5-11-28(18)27-22(20)25-14-24-21/h1-12,14H,13H2,(H,24,25,26,27).
What are the key properties of N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine has a molecular weight of 401.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-phenylmethoxyphenyl)-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is sourced from PubChem (CID 11625514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).