16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C19H12BrNO3 — CID 4689539

IUPAC16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCC(=O)c1c2c3c(c(Br)ccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H12BrNO3/c1-9(22)14-15-10-5-3-4-6-11(10)18(23)16-12(20)7-8-13(17(15)16)21(2)19(14)24/h3-8H,1-2H3
InChIKeyMNAVICYELNNYSX-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.71
Rot. Bonds1

About 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 4689539) has the molecular formula C19H12BrNO3 and a molecular weight of 382.21 g/mol. Its IUPAC name is 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID4689539
Molecular FormulaC19H12BrNO3
Molecular Weight382.21 g/mol
Exact Mass381.00
IUPAC Name16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCC(=O)c1c2c3c(c(Br)ccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H12BrNO3/c1-9(22)14-15-10-5-3-4-6-11(10)18(23)16-12(20)7-8-13(17(15)16)21(2)19(14)24/h3-8H,1-2H3
InChIKeyMNAVICYELNNYSX-UHFFFAOYSA-N
XLogP3.71
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 4689539) is 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is CC(=O)c1c2c3c(c(Br)ccc3n(C)c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is MNAVICYELNNYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO3/c1-9(22)14-15-10-5-3-4-6-11(10)18(23)16-12(20)7-8-13(17(15)16)21(2)19(14)24/h3-8H,1-2H3.
What are the key properties of 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 382.21 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-acetyl-10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 4689539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).