(7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C15H11BrCl2N4O3 — CID 138678861

IUPAC(7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESO=C1Nc2cnc3cc(Br)c(Cl)c(Cl)c3c2N2CCN(C(=O)O)C[C@H]12
InChIInChI=1S/C15H11BrCl2N4O3/c16-6-3-7-10(12(18)11(6)17)13-8(4-19-7)20-14(23)9-5-21(15(24)25)1-2-22(9)13/h3-4,9H,1-2,5H2,(H,20,23)(H,24,25)/t9-/m1/s1
InChIKeyKUHNCNSABXGBDE-SECBINFHSA-N
MW446.09 g/mol
LogP3.42
Rot. Bonds

About (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138678861) has the molecular formula C15H11BrCl2N4O3 and a molecular weight of 446.09 g/mol. Its IUPAC name is (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID138678861
Molecular FormulaC15H11BrCl2N4O3
Molecular Weight446.09 g/mol
Exact Mass443.94
IUPAC Name(7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESO=C1Nc2cnc3cc(Br)c(Cl)c(Cl)c3c2N2CCN(C(=O)O)C[C@H]12
InChIInChI=1S/C15H11BrCl2N4O3/c16-6-3-7-10(12(18)11(6)17)13-8(4-19-7)20-14(23)9-5-21(15(24)25)1-2-22(9)13/h3-4,9H,1-2,5H2,(H,20,23)(H,24,25)/t9-/m1/s1
InChIKeyKUHNCNSABXGBDE-SECBINFHSA-N
XLogP3.42
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.09
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The IUPAC name of (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138678861) is (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.
What is the SMILES notation for (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The canonical SMILES for (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is O=C1Nc2cnc3cc(Br)c(Cl)c(Cl)c3c2N2CCN(C(=O)O)C[C@H]12.
What is the InChIKey of (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is KUHNCNSABXGBDE-SECBINFHSA-N. The full InChI is InChI=1S/C15H11BrCl2N4O3/c16-6-3-7-10(12(18)11(6)17)13-8(4-19-7)20-14(23)9-5-21(15(24)25)1-2-22(9)13/h3-4,9H,1-2,5H2,(H,20,23)(H,24,25)/t9-/m1/s1.
What are the key properties of (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 446.09 g/mol, XLogP of 3.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-15-bromo-16,17-dichloro-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).