(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

C17H14BrN3O4 — CID 7253921

IUPAC(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C17H14BrN3O4/c1-20-14-13(15(22)21(2)17(20)24)11(8-4-3-5-9(18)6-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,7H2,1-2H3/t11-/m1/s1
InChIKeyAPXYEOMVBYKIGY-LLVKDONJSA-N
MW404.22 g/mol
LogP1.21
Rot. Bonds1

About (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 7253921) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID7253921
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C17H14BrN3O4/c1-20-14-13(15(22)21(2)17(20)24)11(8-4-3-5-9(18)6-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,7H2,1-2H3/t11-/m1/s1
InChIKeyAPXYEOMVBYKIGY-LLVKDONJSA-N
XLogP1.21
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The IUPAC name of (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 7253921) is (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.
What is the SMILES notation for (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The canonical SMILES for (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Br)c1)C1=C(COC1=O)N2.
What is the InChIKey of (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is APXYEOMVBYKIGY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-20-14-13(15(22)21(2)17(20)24)11(8-4-3-5-9(18)6-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione has a molecular weight of 404.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is sourced from PubChem (CID 7253921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).