4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

C22H14Cl2N6O — CID 135139533

IUPAC4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(Cl)cc4Cl)co3)ncn1-2
InChIInChI=1S/C22H14Cl2N6O/c1-12-2-5-18-19(6-12)30-14(9-26-28-30)8-20-21(25-11-29(18)20)22-27-17(10-31-22)15-4-3-13(23)7-16(15)24/h2-7,9-11H,8H2,1H3
InChIKeyCNAADXVPKFMQOT-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.29
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (PubChem CID 135139533) has the molecular formula C22H14Cl2N6O and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
PubChem CID135139533
Molecular FormulaC22H14Cl2N6O
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
SMILESCc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(Cl)cc4Cl)co3)ncn1-2
InChIInChI=1S/C22H14Cl2N6O/c1-12-2-5-18-19(6-12)30-14(9-26-28-30)8-20-21(25-11-29(18)20)22-27-17(10-31-22)15-4-3-13(23)7-16(15)24/h2-7,9-11H,8H2,1H3
InChIKeyCNAADXVPKFMQOT-UHFFFAOYSA-N
XLogP5.29
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (CID 135139533) is 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is Cc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(Cl)cc4Cl)co3)ncn1-2.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
The InChIKey is CNAADXVPKFMQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N6O/c1-12-2-5-18-19(6-12)30-14(9-26-28-30)8-20-21(25-11-29(18)20)22-27-17(10-31-22)15-4-3-13(23)7-16(15)24/h2-7,9-11H,8H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?
4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole has a molecular weight of 449.30 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is sourced from PubChem (CID 135139533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).