15-bromo-10-(methoxymethyl)-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

C15H12BrN5O3 — CID 67549389

IUPAC15-bromo-10-(methoxymethyl)-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
SMILESCOCc1nc2n(n1)Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C15H12BrN5O3/c1-24-6-12-18-14-9-4-8(16)2-3-10(9)20-7-17-13(15(22)23)11(20)5-21(14)19-12/h2-4,7H,5-6H2,1H3,(H,22,23)
InChIKeyXOWPMRMHZJKVCY-UHFFFAOYSA-N
MW390.20 g/mol
LogP2.10
Rot. Bonds3

About 15-bromo-10-(methoxymethyl)-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-(methoxymethyl)-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 67549389) has the molecular formula C15H12BrN5O3 and a molecular weight of 390.20 g/mol. Its IUPAC name is 15-bromo-10-(methoxymethyl)-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-(methoxymethyl)-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 CID67549389
Molecular FormulaC15H12BrN5O3
Molecular Weight390.20 g/mol
Exact Mass389.01
IUPAC Name15-bromo-10-(methoxymethyl)-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
SMILESCOCc1nc2n(n1)Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C15H12BrN5O3/c1-24-6-12-18-14-9-4-8(16)2-3-10(9)20-7-17-13(15(22)23)11(20)5-21(14)19-12/h2-4,7H,5-6H2,1H3,(H,22,23)
InChIKeyXOWPMRMHZJKVCY-UHFFFAOYSA-N
XLogP2.10
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15-bromo-10-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 67549389) is 15-bromo-10-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 COCc1nc2n(n1)Cc1c(C(=O)O)ncn1-c1ccc(Br)cc1-2.
What is the InChIKey of 15-bromo-10-(methoxymethyl)-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 XOWPMRMHZJKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O3/c1-24-6-12-18-14-9-4-8(16)2-3-10(9)20-7-17-13(15(22)23)11(20)5-21(14)19-12/h2-4,7H,5-6H2,1H3,(H,22,23).
What are the key properties of 15-bromo-10-(methoxymethyl)-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-(methoxymethyl)-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 390.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-10-(methoxymethyl)-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 67549389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).