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

C23H25ClFN3O — CID 58808048

IUPAC6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFc1ccc(CCC2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1
InChIInChI=1S/C23H25ClFN3O/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/h3-6,13-14,17H,1-2,7-12,15H2
InChIKeyVSIMTROYCASVSM-UHFFFAOYSA-N
MW413.92 g/mol
LogP5.07
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-2,4(12),5,7-tetraene

6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 58808048) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 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-2,4(12),5,7-tetraene.

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-2,4(12),5,7-tetraene
PubChem CID58808048
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFc1ccc(CCC2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1
InChIInChI=1S/C23H25ClFN3O/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/h3-6,13-14,17H,1-2,7-12,15H2
InChIKeyVSIMTROYCASVSM-UHFFFAOYSA-N
XLogP5.07
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 55.07
H-Bond Donors ≤ 50
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-2,4(12),5,7-tetraene 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-2,4(12),5,7-tetraene?
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-2,4(12),5,7-tetraene (CID 58808048) is 6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
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-2,4(12),5,7-tetraene?
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-2,4(12),5,7-tetraene 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-2,4(12),5,7-tetraene?
The InChIKey is VSIMTROYCASVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/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/h3-6,13-14,17H,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-2,4(12),5,7-tetraene?
6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 413.92 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 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-2,4(12),5,7-tetraene is sourced from PubChem (CID 58808048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).