2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile

C22H12Cl2N2O2 — CID 73229908

IUPAC2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile
SMILESN#Cc1c2c(c3c4ccccc4ccn13)C(=O)C1(Cl)C3C=CC(C3)C1(Cl)C2=O
InChIInChI=1S/C22H12Cl2N2O2/c23-21-12-5-6-13(9-12)22(21,24)20(28)17-16(19(21)27)15(10-25)26-8-7-11-3-1-2-4-14(11)18(17)26/h1-8,12-13H,9H2
InChIKeyCWNRXDUTNQQMIA-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.50
Rot. Bonds

About 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile

2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile (PubChem CID 73229908) has the molecular formula C22H12Cl2N2O2 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile.

Molecular Properties

Compound Name2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile
PubChem CID73229908
Molecular FormulaC22H12Cl2N2O2
Molecular Weight407.26 g/mol
Exact Mass406.03
IUPAC Name2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile
SMILESN#Cc1c2c(c3c4ccccc4ccn13)C(=O)C1(Cl)C3C=CC(C3)C1(Cl)C2=O
InChIInChI=1S/C22H12Cl2N2O2/c23-21-12-5-6-13(9-12)22(21,24)20(28)17-16(19(21)27)15(10-25)26-8-7-11-3-1-2-4-14(11)18(17)26/h1-8,12-13H,9H2
InChIKeyCWNRXDUTNQQMIA-UHFFFAOYSA-N
XLogP4.50
TPSA62.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile?
The IUPAC name of 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile (CID 73229908) is 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile.
What is the SMILES notation for 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile?
The canonical SMILES for 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile is N#Cc1c2c(c3c4ccccc4ccn13)C(=O)C1(Cl)C3C=CC(C3)C1(Cl)C2=O.
What is the InChIKey of 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile?
The InChIKey is CWNRXDUTNQQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N2O2/c23-21-12-5-6-13(9-12)22(21,24)20(28)17-16(19(21)27)15(10-25)26-8-7-11-3-1-2-4-14(11)18(17)26/h1-8,12-13H,9H2.
What are the key properties of 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile?
2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile has a molecular weight of 407.26 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-dichloro-3,17-dioxo-14-azahexacyclo[17.2.1.02,18.04,16.05,14.06,11]docosa-4,6,8,10,12,15,20-heptaene-15-carbonitrile is sourced from PubChem (CID 73229908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).