1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole

C46H34F4N2O2 — CID 139075575

IUPAC1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole
SMILESFc1ccc(C2(c3ccc(F)cc3)OCCc3cc4ccccc4n32)cc1.Fc1ccc(C2(c3ccc(F)cc3)OCCc3cc4ccccc4n32)cc1
InChIInChI=1S/2C23H17F2NO/c2*24-19-9-5-17(6-10-19)23(18-7-11-20(25)12-8-18)26-21(13-14-27-23)15-16-3-1-2-4-22(16)26/h2*1-12,15H,13-14H2
InChIKeyIHEQCOCESKXFBB-UHFFFAOYSA-N
MW722.78 g/mol
LogP10.48
Rot. Bonds4

About 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole

1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole (PubChem CID 139075575) has the molecular formula C46H34F4N2O2 and a molecular weight of 722.78 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole.

Molecular Properties

Compound Name1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole
PubChem CID139075575
Molecular FormulaC46H34F4N2O2
Molecular Weight722.78 g/mol
Exact Mass722.26
IUPAC Name1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole
SMILESFc1ccc(C2(c3ccc(F)cc3)OCCc3cc4ccccc4n32)cc1.Fc1ccc(C2(c3ccc(F)cc3)OCCc3cc4ccccc4n32)cc1
InChIInChI=1S/2C23H17F2NO/c2*24-19-9-5-17(6-10-19)23(18-7-11-20(25)12-8-18)26-21(13-14-27-23)15-16-3-1-2-4-22(16)26/h2*1-12,15H,13-14H2
InChIKeyIHEQCOCESKXFBB-UHFFFAOYSA-N
XLogP10.48
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.78
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole?
The IUPAC name of 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole (CID 139075575) is 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole.
What is the SMILES notation for 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole?
The canonical SMILES for 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole is Fc1ccc(C2(c3ccc(F)cc3)OCCc3cc4ccccc4n32)cc1.Fc1ccc(C2(c3ccc(F)cc3)OCCc3cc4ccccc4n32)cc1.
What is the InChIKey of 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole?
The InChIKey is IHEQCOCESKXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F2NO/c2*24-19-9-5-17(6-10-19)23(18-7-11-20(25)12-8-18)26-21(13-14-27-23)15-16-3-1-2-4-22(16)26/h2*1-12,15H,13-14H2.
What are the key properties of 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole?
1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole has a molecular weight of 722.78 g/mol, XLogP of 10.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-fluorophenyl)-3,4-dihydro-[1,3]oxazino[3,4-a]indole is sourced from PubChem (CID 139075575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).