11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

C16H14BrN5O — CID 171351153

IUPAC11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESNC(=O)c1c(Nc2ccc(Br)cc2)nn2c3c(cnc12)CCC3
InChIInChI=1S/C16H14BrN5O/c17-10-4-6-11(7-5-10)20-15-13(14(18)23)16-19-8-9-2-1-3-12(9)22(16)21-15/h4-8H,1-3H2,(H2,18,23)(H,20,21)
InChIKeyQIOOGQSEADOREW-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.82
Rot. Bonds3

About 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (PubChem CID 171351153) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.

Molecular Properties

Compound Name11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
PubChem CID171351153
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESNC(=O)c1c(Nc2ccc(Br)cc2)nn2c3c(cnc12)CCC3
InChIInChI=1S/C16H14BrN5O/c17-10-4-6-11(7-5-10)20-15-13(14(18)23)16-19-8-9-2-1-3-12(9)22(16)21-15/h4-8H,1-3H2,(H2,18,23)(H,20,21)
InChIKeyQIOOGQSEADOREW-UHFFFAOYSA-N
XLogP2.82
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The IUPAC name of 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (CID 171351153) is 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.
What is the SMILES notation for 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The canonical SMILES for 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is NC(=O)c1c(Nc2ccc(Br)cc2)nn2c3c(cnc12)CCC3.
What is the InChIKey of 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The InChIKey is QIOOGQSEADOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c17-10-4-6-11(7-5-10)20-15-13(14(18)23)16-19-8-9-2-1-3-12(9)22(16)21-15/h4-8H,1-3H2,(H2,18,23)(H,20,21).
What are the key properties of 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide has a molecular weight of 372.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromoanilino)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is sourced from PubChem (CID 171351153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).