1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol

C28H30ClFN2O — CID 148590962

IUPAC1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol
SMILESC=CCCCC(O)(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C=C)c1ccc(F)cc1
InChIInChI=1S/C28H30ClFN2O/c1-3-5-6-15-28(33,19-7-10-21(30)11-8-19)18-32-24-13-9-20(29)16-23(24)27-25-14-12-22(17-26(27)32)31(25)4-2/h3-4,7-11,13,16,22,25,33H,1-2,5-6,12,14-15,17-18H2
InChIKeyNAQAKORXKHMKHV-UHFFFAOYSA-N
MW465.01 g/mol
LogP6.88
Rot. Bonds8

About 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol

1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol (PubChem CID 148590962) has the molecular formula C28H30ClFN2O and a molecular weight of 465.01 g/mol. Its IUPAC name is 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol.

Molecular Properties

Compound Name1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol
PubChem CID148590962
Molecular FormulaC28H30ClFN2O
Molecular Weight465.01 g/mol
Exact Mass464.20
IUPAC Name1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol
SMILESC=CCCCC(O)(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C=C)c1ccc(F)cc1
InChIInChI=1S/C28H30ClFN2O/c1-3-5-6-15-28(33,19-7-10-21(30)11-8-19)18-32-24-13-9-20(29)16-23(24)27-25-14-12-22(17-26(27)32)31(25)4-2/h3-4,7-11,13,16,22,25,33H,1-2,5-6,12,14-15,17-18H2
InChIKeyNAQAKORXKHMKHV-UHFFFAOYSA-N
XLogP6.88
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol?
The IUPAC name of 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol (CID 148590962) is 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol.
What is the SMILES notation for 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol?
The canonical SMILES for 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol is C=CCCCC(O)(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C=C)c1ccc(F)cc1.
What is the InChIKey of 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol?
The InChIKey is NAQAKORXKHMKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O/c1-3-5-6-15-28(33,19-7-10-21(30)11-8-19)18-32-24-13-9-20(29)16-23(24)27-25-14-12-22(17-26(27)32)31(25)4-2/h3-4,7-11,13,16,22,25,33H,1-2,5-6,12,14-15,17-18H2.
What are the key properties of 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol?
1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol has a molecular weight of 465.01 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-15-ethenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(4-fluorophenyl)hept-6-en-2-ol is sourced from PubChem (CID 148590962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).