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

C24H27ClFN3O — CID 58808052

IUPAC6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFc1ccc(CCCC2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1
InChIInChI=1S/C24H27ClFN3O/c25-19-14-21-24-22(15-19)30-13-12-29(24)23(27-21)16-28-10-8-18(9-11-28)3-1-2-17-4-6-20(26)7-5-17/h4-7,14-15,18H,1-3,8-13,16H2
InChIKeyQTSLGUVGVFLYJD-UHFFFAOYSA-N
MW427.95 g/mol
LogP5.46
Rot. Bonds6

About 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 58808052) has the molecular formula C24H27ClFN3O and a molecular weight of 427.95 g/mol. Its IUPAC name is 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID58808052
Molecular FormulaC24H27ClFN3O
Molecular Weight427.95 g/mol
Exact Mass427.18
IUPAC Name6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFc1ccc(CCCC2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1
InChIInChI=1S/C24H27ClFN3O/c25-19-14-21-24-22(15-19)30-13-12-29(24)23(27-21)16-28-10-8-18(9-11-28)3-1-2-17-4-6-20(26)7-5-17/h4-7,14-15,18H,1-3,8-13,16H2
InChIKeyQTSLGUVGVFLYJD-UHFFFAOYSA-N
XLogP5.46
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 58808052) is 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is Fc1ccc(CCCC2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1.
What is the InChIKey of 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is QTSLGUVGVFLYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O/c25-19-14-21-24-22(15-19)30-13-12-29(24)23(27-21)16-28-10-8-18(9-11-28)3-1-2-17-4-6-20(26)7-5-17/h4-7,14-15,18H,1-3,8-13,16H2.
What are the key properties of 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]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-[3-(4-fluorophenyl)propyl]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 427.95 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-[3-(4-fluorophenyl)propyl]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 58808052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).