4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine

C27H30ClF2N7O — CID 11226516

IUPAC4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine
SMILESCn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C27H30ClF2N7O/c1-34-21-4-6-31-26(28)23(21)24-25(34)27(33-22(32-24)17-36-12-14-38-15-13-36)37-10-8-35(9-11-37)7-5-18-2-3-19(29)20(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3
InChIKeyPFTRTEKHKPGIAI-UHFFFAOYSA-N
MW542.03 g/mol
LogP3.64
Rot. Bonds6

About 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine

4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine (PubChem CID 11226516) has the molecular formula C27H30ClF2N7O and a molecular weight of 542.03 g/mol. Its IUPAC name is 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine
PubChem CID11226516
Molecular FormulaC27H30ClF2N7O
Molecular Weight542.03 g/mol
Exact Mass541.22
IUPAC Name4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine
SMILESCn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C27H30ClF2N7O/c1-34-21-4-6-31-26(28)23(21)24-25(34)27(33-22(32-24)17-36-12-14-38-15-13-36)37-10-8-35(9-11-37)7-5-18-2-3-19(29)20(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3
InChIKeyPFTRTEKHKPGIAI-UHFFFAOYSA-N
XLogP3.64
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine?
The IUPAC name of 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine (CID 11226516) is 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine is Cn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine?
The InChIKey is PFTRTEKHKPGIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N7O/c1-34-21-4-6-31-26(28)23(21)24-25(34)27(33-22(32-24)17-36-12-14-38-15-13-36)37-10-8-35(9-11-37)7-5-18-2-3-19(29)20(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3.
What are the key properties of 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine?
4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine has a molecular weight of 542.03 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[13-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(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine is sourced from PubChem (CID 11226516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).