10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione

C26H15BrClNO3 — CID 44541729

IUPAC10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione
SMILESO=C1OCC2=C1C(c1ccc(Br)cc1)C1=C(c3ccccc3C1=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C26H15BrClNO3/c27-15-7-5-14(6-8-15)21-22-20(13-32-26(22)31)29(17-11-9-16(28)10-12-17)24-18-3-1-2-4-19(18)25(30)23(21)24/h1-12,21H,13H2
InChIKeyRCGFBHQLDSPACP-UHFFFAOYSA-N
MW504.77 g/mol
LogP6.12
Rot. Bonds2

About 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione

10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione (PubChem CID 44541729) has the molecular formula C26H15BrClNO3 and a molecular weight of 504.77 g/mol. Its IUPAC name is 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione.

Molecular Properties

Compound Name10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione
PubChem CID44541729
Molecular FormulaC26H15BrClNO3
Molecular Weight504.77 g/mol
Exact Mass502.99
IUPAC Name10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione
SMILESO=C1OCC2=C1C(c1ccc(Br)cc1)C1=C(c3ccccc3C1=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C26H15BrClNO3/c27-15-7-5-14(6-8-15)21-22-20(13-32-26(22)31)29(17-11-9-16(28)10-12-17)24-18-3-1-2-4-19(18)25(30)23(21)24/h1-12,21H,13H2
InChIKeyRCGFBHQLDSPACP-UHFFFAOYSA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione?
The IUPAC name of 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione (CID 44541729) is 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione.
What is the SMILES notation for 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione?
The canonical SMILES for 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione is O=C1OCC2=C1C(c1ccc(Br)cc1)C1=C(c3ccccc3C1=O)N2c1ccc(Cl)cc1.
What is the InChIKey of 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione?
The InChIKey is RCGFBHQLDSPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrClNO3/c27-15-7-5-14(6-8-15)21-22-20(13-32-26(22)31)29(17-11-9-16(28)10-12-17)24-18-3-1-2-4-19(18)25(30)23(21)24/h1-12,21H,13H2.
What are the key properties of 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione?
10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione has a molecular weight of 504.77 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-16-(4-chlorophenyl)-13-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15)-pentaene-8,12-dione is sourced from PubChem (CID 44541729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).