6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole

C23H21F2N3O — CID 15646187

IUPAC6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIInChI=1S/C23H21F2N3O/c24-13-4-7-18-17(10-13)23-20(26-18)12-15-5-8-21(23)28(15)9-1-2-19-16-6-3-14(25)11-22(16)29-27-19/h3-4,6-7,10-11,15,21,26H,1-2,5,8-9,12H2
InChIKeyFUWBTIWZNWXCRS-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.28
Rot. Bonds4

About 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole

6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole (PubChem CID 15646187) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole
PubChem CID15646187
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIInChI=1S/C23H21F2N3O/c24-13-4-7-18-17(10-13)23-20(26-18)12-15-5-8-21(23)28(15)9-1-2-19-16-6-3-14(25)11-22(16)29-27-19/h3-4,6-7,10-11,15,21,26H,1-2,5,8-9,12H2
InChIKeyFUWBTIWZNWXCRS-UHFFFAOYSA-N
XLogP5.28
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole (CID 15646187) is 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole is Fc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1.
What is the InChIKey of 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole?
The InChIKey is FUWBTIWZNWXCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c24-13-4-7-18-17(10-13)23-20(26-18)12-15-5-8-21(23)28(15)9-1-2-19-16-6-3-14(25)11-22(16)29-27-19/h3-4,6-7,10-11,15,21,26H,1-2,5,8-9,12H2.
What are the key properties of 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole?
6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole has a molecular weight of 393.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole is sourced from PubChem (CID 15646187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).