11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H12BrN5O — CID 66496373

IUPAC11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(-c4ccc(Br)cc4)ccc3n2n1
InChIInChI=1S/C16H12BrN5O/c1-9-14-13(22-16(18-9)19-10(2)20-22)7-8-21(15(14)23)12-5-3-11(17)4-6-12/h3-8H,1-2H3
InChIKeyCBRPPGFQQPBQHP-UHFFFAOYSA-N
MW370.21 g/mol
LogP2.81
Rot. Bonds1

About 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496373) has the molecular formula C16H12BrN5O and a molecular weight of 370.21 g/mol. Its IUPAC name is 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496373
Molecular FormulaC16H12BrN5O
Molecular Weight370.21 g/mol
Exact Mass369.02
IUPAC Name11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(-c4ccc(Br)cc4)ccc3n2n1
InChIInChI=1S/C16H12BrN5O/c1-9-14-13(22-16(18-9)19-10(2)20-22)7-8-21(15(14)23)12-5-3-11(17)4-6-12/h3-8H,1-2H3
InChIKeyCBRPPGFQQPBQHP-UHFFFAOYSA-N
XLogP2.81
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496373) is 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2nc(C)c3c(=O)n(-c4ccc(Br)cc4)ccc3n2n1.
What is the InChIKey of 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is CBRPPGFQQPBQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O/c1-9-14-13(22-16(18-9)19-10(2)20-22)7-8-21(15(14)23)12-5-3-11(17)4-6-12/h3-8H,1-2H3.
What are the key properties of 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 370.21 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).