16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one

C19H19BrN2O — CID 122487821

IUPAC16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)c(Br)cn21
InChIInChI=1S/C19H19BrN2O/c1-18(2)10-19(3,4)15-14(18)11-7-5-6-8-12(11)16-21-17(23)13(20)9-22(15)16/h5-9H,10H2,1-4H3
InChIKeyKTHWOUVWIQRHAE-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.57
Rot. Bonds

About 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one

16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (PubChem CID 122487821) has the molecular formula C19H19BrN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.

Molecular Properties

Compound Name16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
PubChem CID122487821
Molecular FormulaC19H19BrN2O
Molecular Weight371.28 g/mol
Exact Mass370.07
IUPAC Name16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)c(Br)cn21
InChIInChI=1S/C19H19BrN2O/c1-18(2)10-19(3,4)15-14(18)11-7-5-6-8-12(11)16-21-17(23)13(20)9-22(15)16/h5-9H,10H2,1-4H3
InChIKeyKTHWOUVWIQRHAE-UHFFFAOYSA-N
XLogP4.57
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The IUPAC name of 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (CID 122487821) is 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.
What is the SMILES notation for 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The canonical SMILES for 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is CC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)c(Br)cn21.
What is the InChIKey of 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The InChIKey is KTHWOUVWIQRHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O/c1-18(2)10-19(3,4)15-14(18)11-7-5-6-8-12(11)16-21-17(23)13(20)9-22(15)16/h5-9H,10H2,1-4H3.
What are the key properties of 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one has a molecular weight of 371.28 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is sourced from PubChem (CID 122487821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).