11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C22H21ClF2N6 — CID 11396606

IUPAC11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C22H21ClF2N6/c1-29-18-11-19(23)26-12-15(18)20-21(29)22(28-13-27-20)31-8-6-30(7-9-31)5-4-14-2-3-16(24)17(25)10-14/h2-3,10-13H,4-9H2,1H3
InChIKeyXYFYDMWBHKXERO-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.81
Rot. Bonds4

About 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 11396606) has the molecular formula C22H21ClF2N6 and a molecular weight of 442.90 g/mol. Its IUPAC name is 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID11396606
Molecular FormulaC22H21ClF2N6
Molecular Weight442.90 g/mol
Exact Mass442.15
IUPAC Name11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C22H21ClF2N6/c1-29-18-11-19(23)26-12-15(18)20-21(29)22(28-13-27-20)31-8-6-30(7-9-31)5-4-14-2-3-16(24)17(25)10-14/h2-3,10-13H,4-9H2,1H3
InChIKeyXYFYDMWBHKXERO-UHFFFAOYSA-N
XLogP3.81
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 11396606) is 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is XYFYDMWBHKXERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6/c1-29-18-11-19(23)26-12-15(18)20-21(29)22(28-13-27-20)31-8-6-30(7-9-31)5-4-14-2-3-16(24)17(25)10-14/h2-3,10-13H,4-9H2,1H3.
What are the key properties of 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 442.90 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 11396606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).