1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one

C25H30FN3O — CID 22021643

IUPAC1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one
SMILESNc1cc(F)ccc1C(=O)CCCN1CCC2c3cccc4c3N(CCC4)C2CC1
InChIInChI=1S/C25H30FN3O/c26-18-8-9-21(22(27)16-18)24(30)7-3-12-28-14-10-19-20-6-1-4-17-5-2-13-29(25(17)20)23(19)11-15-28/h1,4,6,8-9,16,19,23H,2-3,5,7,10-15,27H2
InChIKeyZFUIWQWREKXZDK-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.39
Rot. Bonds5

About 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one

1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one (PubChem CID 22021643) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one
PubChem CID22021643
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one
SMILESNc1cc(F)ccc1C(=O)CCCN1CCC2c3cccc4c3N(CCC4)C2CC1
InChIInChI=1S/C25H30FN3O/c26-18-8-9-21(22(27)16-18)24(30)7-3-12-28-14-10-19-20-6-1-4-17-5-2-13-29(25(17)20)23(19)11-15-28/h1,4,6,8-9,16,19,23H,2-3,5,7,10-15,27H2
InChIKeyZFUIWQWREKXZDK-UHFFFAOYSA-N
XLogP4.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one?
The IUPAC name of 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one (CID 22021643) is 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one is Nc1cc(F)ccc1C(=O)CCCN1CCC2c3cccc4c3N(CCC4)C2CC1.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one?
The InChIKey is ZFUIWQWREKXZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c26-18-8-9-21(22(27)16-18)24(30)7-3-12-28-14-10-19-20-6-1-4-17-5-2-13-29(25(17)20)23(19)11-15-28/h1,4,6,8-9,16,19,23H,2-3,5,7,10-15,27H2.
What are the key properties of 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one?
1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one has a molecular weight of 407.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one is sourced from PubChem (CID 22021643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).