13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H25ClF2N6O — CID 11443156

IUPAC13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C
InChIInChI=1S/C24H25ClF2N6O/c1-31-18-5-7-28-23(25)20(18)21-22(31)24(30-19(29-21)14-34-2)33-11-9-32(10-12-33)8-6-15-3-4-16(26)17(27)13-15/h3-5,7,13H,6,8-12,14H2,1-2H3
InChIKeyLVDUAUUVOUUFCK-UHFFFAOYSA-N
MW486.95 g/mol
LogP3.96
Rot. Bonds6

About 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11443156) has the molecular formula C24H25ClF2N6O and a molecular weight of 486.95 g/mol. Its IUPAC name is 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11443156
Molecular FormulaC24H25ClF2N6O
Molecular Weight486.95 g/mol
Exact Mass486.17
IUPAC Name13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C
InChIInChI=1S/C24H25ClF2N6O/c1-31-18-5-7-28-23(25)20(18)21-22(31)24(30-19(29-21)14-34-2)33-11-9-32(10-12-33)8-6-15-3-4-16(26)17(27)13-15/h3-5,7,13H,6,8-12,14H2,1-2H3
InChIKeyLVDUAUUVOUUFCK-UHFFFAOYSA-N
XLogP3.96
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11443156) is 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C.
What is the InChIKey of 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LVDUAUUVOUUFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O/c1-31-18-5-7-28-23(25)20(18)21-22(31)24(30-19(29-21)14-34-2)33-11-9-32(10-12-33)8-6-15-3-4-16(26)17(27)13-15/h3-5,7,13H,6,8-12,14H2,1-2H3.
What are the key properties of 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 486.95 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-4-(methoxymethyl)-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11443156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).