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

C21H21ClFN3O — CID 58808042

IUPAC6-chloro-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFc1ccc(C2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1
InChIInChI=1S/C21H21ClFN3O/c22-16-11-18-21-19(12-16)27-10-9-26(21)20(24-18)13-25-7-5-15(6-8-25)14-1-3-17(23)4-2-14/h1-4,11-12,15H,5-10,13H2
InChIKeyTWUJUKANIKVJRU-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.60
Rot. Bonds3

About 6-chloro-2-[[4-(4-fluorophenyl)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-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 58808042) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 6-chloro-2-[[4-(4-fluorophenyl)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-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID58808042
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name6-chloro-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESFc1ccc(C2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1
InChIInChI=1S/C21H21ClFN3O/c22-16-11-18-21-19(12-16)27-10-9-26(21)20(24-18)13-25-7-5-15(6-8-25)14-1-3-17(23)4-2-14/h1-4,11-12,15H,5-10,13H2
InChIKeyTWUJUKANIKVJRU-UHFFFAOYSA-N
XLogP4.60
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[[4-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 58808042) is 6-chloro-2-[[4-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is Fc1ccc(C2CCN(Cc3nc4cc(Cl)cc5c4n3CCO5)CC2)cc1.
What is the InChIKey of 6-chloro-2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is TWUJUKANIKVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-16-11-18-21-19(12-16)27-10-9-26(21)20(24-18)13-25-7-5-15(6-8-25)14-1-3-17(23)4-2-14/h1-4,11-12,15H,5-10,13H2.
What are the key properties of 6-chloro-2-[[4-(4-fluorophenyl)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-(4-fluorophenyl)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 385.87 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-(4-fluorophenyl)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 58808042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).