1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol

C23H28FN3O — CID 77431887

IUPAC1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol
SMILESOC(CCCN1CCC2C(C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c24-17-8-6-16(7-9-17)22(28)5-2-12-26-13-10-21-19(15-26)18-3-1-4-20-23(18)27(21)14-11-25-20/h1,3-4,6-9,19,21-22,25,28H,2,5,10-15H2
InChIKeyNUJKRFFWQXVMAM-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.74
Rot. Bonds5

About 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol

1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol (PubChem CID 77431887) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol
PubChem CID77431887
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol
SMILESOC(CCCN1CCC2C(C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c24-17-8-6-16(7-9-17)22(28)5-2-12-26-13-10-21-19(15-26)18-3-1-4-20-23(18)27(21)14-11-25-20/h1,3-4,6-9,19,21-22,25,28H,2,5,10-15H2
InChIKeyNUJKRFFWQXVMAM-UHFFFAOYSA-N
XLogP3.74
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol (CID 77431887) is 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol is OC(CCCN1CCC2C(C1)c1cccc3c1N2CCN3)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol?
The InChIKey is NUJKRFFWQXVMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c24-17-8-6-16(7-9-17)22(28)5-2-12-26-13-10-21-19(15-26)18-3-1-4-20-23(18)27(21)14-11-25-20/h1,3-4,6-9,19,21-22,25,28H,2,5,10-15H2.
What are the key properties of 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol?
1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol has a molecular weight of 381.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)butan-1-ol is sourced from PubChem (CID 77431887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).