15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine

C19H11Br2N3OS — CID 155805586

IUPAC15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
SMILESNc1ncnc2c1C(c1ccc(Br)cc1)c1sc3c(Br)cccc3c1O2
InChIInChI=1S/C19H11Br2N3OS/c20-10-6-4-9(5-7-10)13-14-18(22)23-8-24-19(14)25-15-11-2-1-3-12(21)16(11)26-17(13)15/h1-8,13H,(H2,22,23,24)
InChIKeyIOCKKNIAYBKMON-UHFFFAOYSA-N
MW489.19 g/mol
LogP6.08
Rot. Bonds1

About 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine

15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine (PubChem CID 155805586) has the molecular formula C19H11Br2N3OS and a molecular weight of 489.19 g/mol. Its IUPAC name is 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine.

Molecular Properties

Compound Name15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
PubChem CID155805586
Molecular FormulaC19H11Br2N3OS
Molecular Weight489.19 g/mol
Exact Mass486.90
IUPAC Name15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
SMILESNc1ncnc2c1C(c1ccc(Br)cc1)c1sc3c(Br)cccc3c1O2
InChIInChI=1S/C19H11Br2N3OS/c20-10-6-4-9(5-7-10)13-14-18(22)23-8-24-19(14)25-15-11-2-1-3-12(21)16(11)26-17(13)15/h1-8,13H,(H2,22,23,24)
InChIKeyIOCKKNIAYBKMON-UHFFFAOYSA-N
XLogP6.08
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.19
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
The IUPAC name of 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine (CID 155805586) is 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine.
What is the SMILES notation for 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
The canonical SMILES for 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine is Nc1ncnc2c1C(c1ccc(Br)cc1)c1sc3c(Br)cccc3c1O2.
What is the InChIKey of 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
The InChIKey is IOCKKNIAYBKMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2N3OS/c20-10-6-4-9(5-7-10)13-14-18(22)23-8-24-19(14)25-15-11-2-1-3-12(21)16(11)26-17(13)15/h1-8,13H,(H2,22,23,24).
What are the key properties of 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine has a molecular weight of 489.19 g/mol, XLogP of 6.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-2-(4-bromophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine is sourced from PubChem (CID 155805586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).