5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride

C22H15ClN2O2 — CID 605903

IUPAC5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride
SMILESO=C(Cl)N1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21
InChIInChI=1S/C22H15ClN2O2/c23-22(26)25-17-12-6-4-10-15(17)19-20(14-8-2-1-3-9-14)24-27-21(19)16-11-5-7-13-18(16)25/h1-13,19,21H
InChIKeyHCLLZXODRQTBIL-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.76
Rot. Bonds1

About 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride

5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride (PubChem CID 605903) has the molecular formula C22H15ClN2O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride.

Molecular Properties

Compound Name5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride
PubChem CID605903
Molecular FormulaC22H15ClN2O2
Molecular Weight374.83 g/mol
Exact Mass374.08
IUPAC Name5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride
SMILESO=C(Cl)N1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21
InChIInChI=1S/C22H15ClN2O2/c23-22(26)25-17-12-6-4-10-15(17)19-20(14-8-2-1-3-9-14)24-27-21(19)16-11-5-7-13-18(16)25/h1-13,19,21H
InChIKeyHCLLZXODRQTBIL-UHFFFAOYSA-N
XLogP5.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride?
The IUPAC name of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride (CID 605903) is 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride.
What is the SMILES notation for 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride?
The canonical SMILES for 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride is O=C(Cl)N1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.
What is the InChIKey of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride?
The InChIKey is HCLLZXODRQTBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2/c23-22(26)25-17-12-6-4-10-15(17)19-20(14-8-2-1-3-9-14)24-27-21(19)16-11-5-7-13-18(16)25/h1-13,19,21H.
What are the key properties of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride?
5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride has a molecular weight of 374.83 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene-13-carbonyl chloride is sourced from PubChem (CID 605903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).