1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol

C23H24ClFN2O — CID 58459869

IUPAC1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol
SMILESCN1CC2CCC1c1c2n(CC(C)(O)c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C23H24ClFN2O/c1-23(28,15-4-7-17(25)8-5-15)13-27-19-10-6-16(24)11-18(19)21-20-9-3-14(22(21)27)12-26(20)2/h4-8,10-11,14,20,28H,3,9,12-13H2,1-2H3
InChIKeyKXSVQKFFDUZGNO-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.21
Rot. Bonds3

About 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol

1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol (PubChem CID 58459869) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol
PubChem CID58459869
Molecular FormulaC23H24ClFN2O
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol
SMILESCN1CC2CCC1c1c2n(CC(C)(O)c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C23H24ClFN2O/c1-23(28,15-4-7-17(25)8-5-15)13-27-19-10-6-16(24)11-18(19)21-20-9-3-14(22(21)27)12-26(20)2/h4-8,10-11,14,20,28H,3,9,12-13H2,1-2H3
InChIKeyKXSVQKFFDUZGNO-UHFFFAOYSA-N
XLogP5.21
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol?
The IUPAC name of 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol (CID 58459869) is 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol.
What is the SMILES notation for 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol?
The canonical SMILES for 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol is CN1CC2CCC1c1c2n(CC(C)(O)c2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol?
The InChIKey is KXSVQKFFDUZGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c1-23(28,15-4-7-17(25)8-5-15)13-27-19-10-6-16(24)11-18(19)21-20-9-3-14(22(21)27)12-26(20)2/h4-8,10-11,14,20,28H,3,9,12-13H2,1-2H3.
What are the key properties of 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol?
1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol has a molecular weight of 398.91 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-13-methyl-9,13-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 58459869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).