13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one

C24H15ClN2O2 — CID 46186822

IUPAC13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one
SMILESCC1c2cc3[nH]c(=O)oc3cc2-c2nc3ccccc3c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C24H15ClN2O2/c1-12-16-10-19-20(29-24(28)27-19)11-17(16)23-21(12)22(13-6-8-14(25)9-7-13)15-4-2-3-5-18(15)26-23/h2-12H,1H3,(H,27,28)
InChIKeyFXFQSGKZZDPMGJ-UHFFFAOYSA-N
MW398.85 g/mol
LogP6.12
Rot. Bonds1

About 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one

13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one (PubChem CID 46186822) has the molecular formula C24H15ClN2O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one.

Molecular Properties

Compound Name13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one
PubChem CID46186822
Molecular FormulaC24H15ClN2O2
Molecular Weight398.85 g/mol
Exact Mass398.08
IUPAC Name13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one
SMILESCC1c2cc3[nH]c(=O)oc3cc2-c2nc3ccccc3c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C24H15ClN2O2/c1-12-16-10-19-20(29-24(28)27-19)11-17(16)23-21(12)22(13-6-8-14(25)9-7-13)15-4-2-3-5-18(15)26-23/h2-12H,1H3,(H,27,28)
InChIKeyFXFQSGKZZDPMGJ-UHFFFAOYSA-N
XLogP6.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one?
The IUPAC name of 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one (CID 46186822) is 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one.
What is the SMILES notation for 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one?
The canonical SMILES for 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one is CC1c2cc3[nH]c(=O)oc3cc2-c2nc3ccccc3c(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one?
The InChIKey is FXFQSGKZZDPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O2/c1-12-16-10-19-20(29-24(28)27-19)11-17(16)23-21(12)22(13-6-8-14(25)9-7-13)15-4-2-3-5-18(15)26-23/h2-12H,1H3,(H,27,28).
What are the key properties of 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one?
13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one has a molecular weight of 398.85 g/mol, XLogP of 6.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-11-methyl-5-oxa-7,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,12,14,16,18-octaen-6-one is sourced from PubChem (CID 46186822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).