(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione

C19H14Br2N2O4 — CID 56599900

IUPAC(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione
SMILESO=C1Oc2ccc(Br)cc2[C@@H]2[C@@H]3c4cc(Br)ccc4OC(=O)N3CCCN12
InChIInChI=1S/C19H14Br2N2O4/c20-10-2-4-14-12(8-10)16-17-13-9-11(21)3-5-15(13)27-19(25)23(17)7-1-6-22(16)18(24)26-14/h2-5,8-9,16-17H,1,6-7H2/t16-,17+
InChIKeySCBWJFDFWRFJLP-CALCHBBNSA-N
MW494.14 g/mol
LogP5.03
Rot. Bonds

About (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione

(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione (PubChem CID 56599900) has the molecular formula C19H14Br2N2O4 and a molecular weight of 494.14 g/mol. Its IUPAC name is (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione.

Molecular Properties

Compound Name(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione
PubChem CID56599900
Molecular FormulaC19H14Br2N2O4
Molecular Weight494.14 g/mol
Exact Mass491.93
IUPAC Name(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione
SMILESO=C1Oc2ccc(Br)cc2[C@@H]2[C@@H]3c4cc(Br)ccc4OC(=O)N3CCCN12
InChIInChI=1S/C19H14Br2N2O4/c20-10-2-4-14-12(8-10)16-17-13-9-11(21)3-5-15(13)27-19(25)23(17)7-1-6-22(16)18(24)26-14/h2-5,8-9,16-17H,1,6-7H2/t16-,17+
InChIKeySCBWJFDFWRFJLP-CALCHBBNSA-N
XLogP5.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione with MolForge

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Related Compounds

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CID 1226589
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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione?
The IUPAC name of (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione (CID 56599900) is (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione.
What is the SMILES notation for (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione?
The canonical SMILES for (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione is O=C1Oc2ccc(Br)cc2[C@@H]2[C@@H]3c4cc(Br)ccc4OC(=O)N3CCCN12.
What is the InChIKey of (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione?
The InChIKey is SCBWJFDFWRFJLP-CALCHBBNSA-N. The full InChI is InChI=1S/C19H14Br2N2O4/c20-10-2-4-14-12(8-10)16-17-13-9-11(21)3-5-15(13)27-19(25)23(17)7-1-6-22(16)18(24)26-14/h2-5,8-9,16-17H,1,6-7H2/t16-,17+.
What are the key properties of (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione?
(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione has a molecular weight of 494.14 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione is sourced from PubChem (CID 56599900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).