1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol

C24H28FN3O — CID 171904172

IUPAC1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol
SMILESCn1cc2c3c(cccc31)N1CCN(CCCC(O)c3ccc(F)cc3)CC1C2
InChIInChI=1S/C24H28FN3O/c1-26-15-18-14-20-16-27(11-3-6-23(29)17-7-9-19(25)10-8-17)12-13-28(20)22-5-2-4-21(26)24(18)22/h2,4-5,7-10,15,20,23,29H,3,6,11-14,16H2,1H3
InChIKeyUWGYDHMOJGSZMF-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.88
Rot. Bonds5

About 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol

1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol (PubChem CID 171904172) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol
PubChem CID171904172
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol
SMILESCn1cc2c3c(cccc31)N1CCN(CCCC(O)c3ccc(F)cc3)CC1C2
InChIInChI=1S/C24H28FN3O/c1-26-15-18-14-20-16-27(11-3-6-23(29)17-7-9-19(25)10-8-17)12-13-28(20)22-5-2-4-21(26)24(18)22/h2,4-5,7-10,15,20,23,29H,3,6,11-14,16H2,1H3
InChIKeyUWGYDHMOJGSZMF-UHFFFAOYSA-N
XLogP3.88
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol (CID 171904172) is 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol is Cn1cc2c3c(cccc31)N1CCN(CCCC(O)c3ccc(F)cc3)CC1C2.
What is the InChIKey of 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol?
The InChIKey is UWGYDHMOJGSZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-26-15-18-14-20-16-27(11-3-6-23(29)17-7-9-19(25)10-8-17)12-13-28(20)22-5-2-4-21(26)24(18)22/h2,4-5,7-10,15,20,23,29H,3,6,11-14,16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol?
1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol has a molecular weight of 393.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(11-methyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl)butan-1-ol is sourced from PubChem (CID 171904172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).