11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene

C30H19ClF2N2O — CID 176611936

IUPAC11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene
SMILESFc1ccc(N2c3cccc(c3)Oc3cccc(c3)N(c3ccc(F)cc3)c3cc(Cl)cc2c3)cc1
InChIInChI=1S/C30H19ClF2N2O/c31-20-15-27-17-28(16-20)35(24-13-9-22(33)10-14-24)26-4-2-6-30(19-26)36-29-5-1-3-25(18-29)34(27)23-11-7-21(32)8-12-23/h1-19H
InChIKeyJGJGFQIMYQRDLG-UHFFFAOYSA-N
MW496.94 g/mol
LogP9.66
Rot. Bonds2

About 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene

11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene (PubChem CID 176611936) has the molecular formula C30H19ClF2N2O and a molecular weight of 496.94 g/mol. Its IUPAC name is 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene.

Molecular Properties

Compound Name11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene
PubChem CID176611936
Molecular FormulaC30H19ClF2N2O
Molecular Weight496.94 g/mol
Exact Mass496.12
IUPAC Name11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene
SMILESFc1ccc(N2c3cccc(c3)Oc3cccc(c3)N(c3ccc(F)cc3)c3cc(Cl)cc2c3)cc1
InChIInChI=1S/C30H19ClF2N2O/c31-20-15-27-17-28(16-20)35(24-13-9-22(33)10-14-24)26-4-2-6-30(19-26)36-29-5-1-3-25(18-29)34(27)23-11-7-21(32)8-12-23/h1-19H
InChIKeyJGJGFQIMYQRDLG-UHFFFAOYSA-N
XLogP9.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
The IUPAC name of 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene (CID 176611936) is 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene.
What is the SMILES notation for 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
The canonical SMILES for 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene is Fc1ccc(N2c3cccc(c3)Oc3cccc(c3)N(c3ccc(F)cc3)c3cc(Cl)cc2c3)cc1.
What is the InChIKey of 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
The InChIKey is JGJGFQIMYQRDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF2N2O/c31-20-15-27-17-28(16-20)35(24-13-9-22(33)10-14-24)26-4-2-6-30(19-26)36-29-5-1-3-25(18-29)34(27)23-11-7-21(32)8-12-23/h1-19H.
What are the key properties of 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene has a molecular weight of 496.94 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-8,14-bis(4-fluorophenyl)-2-oxa-8,14-diazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene is sourced from PubChem (CID 176611936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).