15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid

C14H10BrN5O2 — CID 68822252

IUPAC15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
SMILESCc1nc2n(n1)Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C14H10BrN5O2/c1-7-17-13-9-4-8(15)2-3-10(9)19-6-16-12(14(21)22)11(19)5-20(13)18-7/h2-4,6H,5H2,1H3,(H,21,22)
InChIKeyHFDXHPAOHGCXLA-UHFFFAOYSA-N
MW360.17 g/mol
LogP2.26
Rot. Bonds1

About 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid

15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid (PubChem CID 68822252) has the molecular formula C14H10BrN5O2 and a molecular weight of 360.17 g/mol. Its IUPAC name is 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
PubChem CID68822252
Molecular FormulaC14H10BrN5O2
Molecular Weight360.17 g/mol
Exact Mass359.00
IUPAC Name15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
SMILESCc1nc2n(n1)Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C14H10BrN5O2/c1-7-17-13-9-4-8(15)2-3-10(9)19-6-16-12(14(21)22)11(19)5-20(13)18-7/h2-4,6H,5H2,1H3,(H,21,22)
InChIKeyHFDXHPAOHGCXLA-UHFFFAOYSA-N
XLogP2.26
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The IUPAC name of 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid (CID 68822252) is 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid.
What is the SMILES notation for 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The canonical SMILES for 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid is Cc1nc2n(n1)Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1-2.
What is the InChIKey of 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The InChIKey is HFDXHPAOHGCXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O2/c1-7-17-13-9-4-8(15)2-3-10(9)19-6-16-12(14(21)22)11(19)5-20(13)18-7/h2-4,6H,5H2,1H3,(H,21,22).
What are the key properties of 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid has a molecular weight of 360.17 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-10-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid is sourced from PubChem (CID 68822252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).