(2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

C22H17Cl2N3O3 — CID 54097741

About (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

(2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (PubChem CID 54097741) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
• PubChem CID: 54097741
• Molecular Formula: C22H17Cl2N3O3
• Molecular Weight: 442.30 g/mol
• Exact Mass: 441.06
• IUPAC Name: (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
• SMILES: O=C(OCc1ccccc1Cl)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Cl)cccc1-2
• InChI: InChI=1S/C22H17Cl2N3O3/c23-14-6-2-1-5-13(14)11-30-22(29)19-20-17-9-4-10-26(17)21(28)18-15(24)7-3-8-16(18)27(20)12-25-19/h1-3,5-8,12,17H,4,9-11H2/t17-/m0/s1
• InChIKey: MYILRUIZVCDYIQ-KRWDZBQOSA-N
• XLogP: 4.83
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.30
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (CID 54097741) is (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

What is the SMILES notation for (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?

The canonical SMILES for (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is O=C(OCc1ccccc1Cl)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Cl)cccc1-2.

What is the InChIKey of (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?

The InChIKey is MYILRUIZVCDYIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c23-14-6-2-1-5-13(14)11-30-22(29)19-20-17-9-4-10-26(17)21(28)18-15(24)7-3-8-16(18)27(20)12-25-19/h1-3,5-8,12,17H,4,9-11H2/t17-/m0/s1.

What are the key properties of (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?

(2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate has a molecular weight of 442.30 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 54097741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).