(7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C15H12BrClFN3O3 — CID 138678957

IUPAC(7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESO=C(O)N1CCN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C15H12BrClFN3O3/c16-11-9(17)3-8-13(12(11)18)19-4-10-14(8)21-2-1-20(15(22)23)5-7(21)6-24-10/h3-4,7H,1-2,5-6H2,(H,22,23)/t7-/m1/s1
InChIKeyJXXGNFLFIGLTSU-SSDOTTSWSA-N
MW416.63 g/mol
LogP3.35
Rot. Bonds

About (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138678957) has the molecular formula C15H12BrClFN3O3 and a molecular weight of 416.63 g/mol. Its IUPAC name is (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[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-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID138678957
Molecular FormulaC15H12BrClFN3O3
Molecular Weight416.63 g/mol
Exact Mass414.97
IUPAC Name(7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESO=C(O)N1CCN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C15H12BrClFN3O3/c16-11-9(17)3-8-13(12(11)18)19-4-10-14(8)21-2-1-20(15(22)23)5-7(21)6-24-10/h3-4,7H,1-2,5-6H2,(H,22,23)/t7-/m1/s1
InChIKeyJXXGNFLFIGLTSU-SSDOTTSWSA-N
XLogP3.35
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[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-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[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-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138678957) is (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[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-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[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-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is O=C(O)N1CCN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is JXXGNFLFIGLTSU-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H12BrClFN3O3/c16-11-9(17)3-8-13(12(11)18)19-4-10-14(8)21-2-1-20(15(22)23)5-7(21)6-24-10/h3-4,7H,1-2,5-6H2,(H,22,23)/t7-/m1/s1.
What are the key properties of (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 416.63 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).