(7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid

C15H11Cl2N3O3 — CID 70448127

IUPAC(7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid
SMILESO=C(O)c1ncc2n1-c1ccc(Cl)c(Cl)c1C(=O)N1CCC[C@@H]21
InChIInChI=1S/C15H11Cl2N3O3/c16-7-3-4-9-11(12(7)17)14(21)19-5-1-2-8(19)10-6-18-13(15(22)23)20(9)10/h3-4,6,8H,1-2,5H2,(H,22,23)/t8-/m0/s1
InChIKeyNCEFMZPYYREGEL-QMMMGPOBSA-N
MW352.18 g/mol
LogP3.17
Rot. Bonds1

About (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid

(7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid (PubChem CID 70448127) has the molecular formula C15H11Cl2N3O3 and a molecular weight of 352.18 g/mol. Its IUPAC name is (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid
PubChem CID70448127
Molecular FormulaC15H11Cl2N3O3
Molecular Weight352.18 g/mol
Exact Mass351.02
IUPAC Name(7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid
SMILESO=C(O)c1ncc2n1-c1ccc(Cl)c(Cl)c1C(=O)N1CCC[C@@H]21
InChIInChI=1S/C15H11Cl2N3O3/c16-7-3-4-9-11(12(7)17)14(21)19-5-1-2-8(19)10-6-18-13(15(22)23)20(9)10/h3-4,6,8H,1-2,5H2,(H,22,23)/t8-/m0/s1
InChIKeyNCEFMZPYYREGEL-QMMMGPOBSA-N
XLogP3.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid?
The IUPAC name of (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid (CID 70448127) is (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid.
What is the SMILES notation for (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid?
The canonical SMILES for (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid is O=C(O)c1ncc2n1-c1ccc(Cl)c(Cl)c1C(=O)N1CCC[C@@H]21.
What is the InChIKey of (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid?
The InChIKey is NCEFMZPYYREGEL-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3/c16-7-3-4-9-11(12(7)17)14(21)19-5-1-2-8(19)10-6-18-13(15(22)23)20(9)10/h3-4,6,8H,1-2,5H2,(H,22,23)/t8-/m0/s1.
What are the key properties of (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid?
(7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14,15-dichloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-3-carboxylic acid is sourced from PubChem (CID 70448127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).