6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C23H27ClFN3O — CID 174554724

IUPAC6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESFc1ccc(CCC2CCN(CC3Nc4cc(Cl)cc5c4N3CCO5)CC2)cc1
InChIInChI=1S/C23H27ClFN3O/c24-18-13-20-23-21(14-18)29-12-11-28(23)22(26-20)15-27-9-7-17(8-10-27)2-1-16-3-5-19(25)6-4-16/h3-6,13-14,17,22,26H,1-2,7-12,15H2
InChIKeyAUAUESQOJJPMGG-UHFFFAOYSA-N
MW415.94 g/mol
LogP4.77
Rot. Bonds5

About 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 174554724) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

Compound Name6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
PubChem CID174554724
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESFc1ccc(CCC2CCN(CC3Nc4cc(Cl)cc5c4N3CCO5)CC2)cc1
InChIInChI=1S/C23H27ClFN3O/c24-18-13-20-23-21(14-18)29-12-11-28(23)22(26-20)15-27-9-7-17(8-10-27)2-1-16-3-5-19(25)6-4-16/h3-6,13-14,17,22,26H,1-2,7-12,15H2
InChIKeyAUAUESQOJJPMGG-UHFFFAOYSA-N
XLogP4.77
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The IUPAC name of 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 174554724) is 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.
What is the SMILES notation for 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The canonical SMILES for 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is Fc1ccc(CCC2CCN(CC3Nc4cc(Cl)cc5c4N3CCO5)CC2)cc1.
What is the InChIKey of 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The InChIKey is AUAUESQOJJPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c24-18-13-20-23-21(14-18)29-12-11-28(23)22(26-20)15-27-9-7-17(8-10-27)2-1-16-3-5-19(25)6-4-16/h3-6,13-14,17,22,26H,1-2,7-12,15H2.
What are the key properties of 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 415.94 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 174554724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).