2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol

C23H24ClFN2O2 — CID 66899701

IUPAC2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1F
InChIInChI=1S/C23H24ClFN2O2/c1-26-15-5-7-19(26)23-16-10-14(24)4-6-18(16)27(20(23)11-15)12-21(28)13-3-8-22(29-2)17(25)9-13/h3-4,6,8-10,15,19,21,28H,5,7,11-12H2,1-2H3
InChIKeyISHDUJCGUOZGBS-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.87
Rot. Bonds4

About 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol

2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol (PubChem CID 66899701) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol
PubChem CID66899701
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1F
InChIInChI=1S/C23H24ClFN2O2/c1-26-15-5-7-19(26)23-16-10-14(24)4-6-18(16)27(20(23)11-15)12-21(28)13-3-8-22(29-2)17(25)9-13/h3-4,6,8-10,15,19,21,28H,5,7,11-12H2,1-2H3
InChIKeyISHDUJCGUOZGBS-UHFFFAOYSA-N
XLogP4.87
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol?
The IUPAC name of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol (CID 66899701) is 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol.
What is the SMILES notation for 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol?
The canonical SMILES for 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol is COc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1F.
What is the InChIKey of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol?
The InChIKey is ISHDUJCGUOZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-26-15-5-7-19(26)23-16-10-14(24)4-6-18(16)27(20(23)11-15)12-21(28)13-3-8-22(29-2)17(25)9-13/h3-4,6,8-10,15,19,21,28H,5,7,11-12H2,1-2H3.
What are the key properties of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol?
2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol has a molecular weight of 414.91 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(3-fluoro-4-methoxyphenyl)ethanol is sourced from PubChem (CID 66899701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).