16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one

C22H13Cl2N5O2 — CID 165111906

IUPAC16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one
SMILESCc1nc2c3c(ncn2n1)Oc1c(c(=O)[nH]c2ccc(Cl)cc12)C3c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl2N5O2/c1-10-26-20-18-16(11-2-4-12(23)5-3-11)17-19(31-22(18)25-9-29(20)28-10)14-8-13(24)6-7-15(14)27-21(17)30/h2-9,16H,1H3,(H,27,30)
InChIKeyYGJGIXDKFLCCRW-UHFFFAOYSA-N
MW450.29 g/mol
LogP4.87
Rot. Bonds1

About 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one

16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one (PubChem CID 165111906) has the molecular formula C22H13Cl2N5O2 and a molecular weight of 450.29 g/mol. Its IUPAC name is 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one.

Molecular Properties

Compound Name16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one
PubChem CID165111906
Molecular FormulaC22H13Cl2N5O2
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one
SMILESCc1nc2c3c(ncn2n1)Oc1c(c(=O)[nH]c2ccc(Cl)cc12)C3c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl2N5O2/c1-10-26-20-18-16(11-2-4-12(23)5-3-11)17-19(31-22(18)25-9-29(20)28-10)14-8-13(24)6-7-15(14)27-21(17)30/h2-9,16H,1H3,(H,27,30)
InChIKeyYGJGIXDKFLCCRW-UHFFFAOYSA-N
XLogP4.87
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one?
The IUPAC name of 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one (CID 165111906) is 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one.
What is the SMILES notation for 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one?
The canonical SMILES for 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one is Cc1nc2c3c(ncn2n1)Oc1c(c(=O)[nH]c2ccc(Cl)cc12)C3c1ccc(Cl)cc1.
What is the InChIKey of 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one?
The InChIKey is YGJGIXDKFLCCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N5O2/c1-10-26-20-18-16(11-2-4-12(23)5-3-11)17-19(31-22(18)25-9-29(20)28-10)14-8-13(24)6-7-15(14)27-21(17)30/h2-9,16H,1H3,(H,27,30).
What are the key properties of 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one?
16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one has a molecular weight of 450.29 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one is sourced from PubChem (CID 165111906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).