10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C21H16BrN3O4 — CID 71709293

IUPAC10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3ccc(Br)cc3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H16BrN3O4/c1-9(2)25-20-15(21(28)24-25)14(10-3-5-11(22)6-4-10)19-16(23-20)12-7-8-13(26)17(27)18(12)29-19/h3-9,23,27H,1-2H3,(H,24,28)
InChIKeyLFQNVSJCFDPIRA-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.63
Rot. Bonds2

About 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71709293) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71709293
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3ccc(Br)cc3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H16BrN3O4/c1-9(2)25-20-15(21(28)24-25)14(10-3-5-11(22)6-4-10)19-16(23-20)12-7-8-13(26)17(27)18(12)29-19/h3-9,23,27H,1-2H3,(H,24,28)
InChIKeyLFQNVSJCFDPIRA-UHFFFAOYSA-N
XLogP4.63
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71709293) is 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is CC(C)n1[nH]c(=O)c2c(-c3ccc(Br)cc3)c3oc4c(O)c(=O)ccc4c3[nH]c21.
What is the InChIKey of 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is LFQNVSJCFDPIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-9(2)25-20-15(21(28)24-25)14(10-3-5-11(22)6-4-10)19-16(23-20)12-7-8-13(26)17(27)18(12)29-19/h3-9,23,27H,1-2H3,(H,24,28).
What are the key properties of 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 454.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71709293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).