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

C24H26ClFN2O2 — CID 51349320

IUPAC1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1F
InChIInChI=1S/C24H26ClFN2O2/c1-24(29,14-4-9-22(30-3)18(26)10-14)13-28-19-7-5-15(25)11-17(19)23-20-8-6-16(27(20)2)12-21(23)28/h4-5,7,9-11,16,20,29H,6,8,12-13H2,1-3H3
InChIKeyGFNKNLPHDVNEKV-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.04
Rot. Bonds4

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

1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol (PubChem CID 51349320) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
PubChem CID51349320
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1F
InChIInChI=1S/C24H26ClFN2O2/c1-24(29,14-4-9-22(30-3)18(26)10-14)13-28-19-7-5-15(25)11-17(19)23-20-8-6-16(27(20)2)12-21(23)28/h4-5,7,9-11,16,20,29H,6,8,12-13H2,1-3H3
InChIKeyGFNKNLPHDVNEKV-UHFFFAOYSA-N
XLogP5.04
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol (CID 51349320) is 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1F.
What is the InChIKey of 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The InChIKey is GFNKNLPHDVNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-24(29,14-4-9-22(30-3)18(26)10-14)13-28-19-7-5-15(25)11-17(19)23-20-8-6-16(27(20)2)12-21(23)28/h4-5,7,9-11,16,20,29H,6,8,12-13H2,1-3H3.
What are the key properties of 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol has a molecular weight of 428.94 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 51349320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).