2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol

C23H24ClFN2O — CID 58450100

IUPAC2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(F)c(Cl)c2)CN2CCC1C2
InChIInChI=1S/C23H24ClFN2O/c1-14-3-6-20-17(9-14)22-15-7-8-26(11-15)12-21(22)27(20)13-23(2,28)16-4-5-19(25)18(24)10-16/h3-6,9-10,15,28H,7-8,11-13H2,1-2H3
InChIKeyYRYIVULAHWBXLU-UHFFFAOYSA-N
MW398.91 g/mol
LogP4.95
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol

2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol (PubChem CID 58450100) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol
PubChem CID58450100
Molecular FormulaC23H24ClFN2O
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(F)c(Cl)c2)CN2CCC1C2
InChIInChI=1S/C23H24ClFN2O/c1-14-3-6-20-17(9-14)22-15-7-8-26(11-15)12-21(22)27(20)13-23(2,28)16-4-5-19(25)18(24)10-16/h3-6,9-10,15,28H,7-8,11-13H2,1-2H3
InChIKeyYRYIVULAHWBXLU-UHFFFAOYSA-N
XLogP4.95
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol (CID 58450100) is 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol is Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(F)c(Cl)c2)CN2CCC1C2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol?
The InChIKey is YRYIVULAHWBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c1-14-3-6-20-17(9-14)22-15-7-8-26(11-15)12-21(22)27(20)13-23(2,28)16-4-5-19(25)18(24)10-16/h3-6,9-10,15,28H,7-8,11-13H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol?
2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol has a molecular weight of 398.91 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol is sourced from PubChem (CID 58450100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).