8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene

C20H13ClN2 — CID 118733618

IUPAC8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene
SMILESCn1cc2c3ccc4ccccc4c3nc-2c2cc(Cl)ccc21
InChIInChI=1S/C20H13ClN2/c1-23-11-17-15-8-6-12-4-2-3-5-14(12)19(15)22-20(17)16-10-13(21)7-9-18(16)23/h2-11H,1H3
InChIKeyYPZDVSOOXADXHV-UHFFFAOYSA-N
MW316.79 g/mol
LogP5.64
Rot. Bonds

About 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene

8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene (PubChem CID 118733618) has the molecular formula C20H13ClN2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene
PubChem CID118733618
Molecular FormulaC20H13ClN2
Molecular Weight316.79 g/mol
Exact Mass316.08
IUPAC Name8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene
SMILESCn1cc2c3ccc4ccccc4c3nc-2c2cc(Cl)ccc21
InChIInChI=1S/C20H13ClN2/c1-23-11-17-15-8-6-12-4-2-3-5-14(12)19(15)22-20(17)16-10-13(21)7-9-18(16)23/h2-11H,1H3
InChIKeyYPZDVSOOXADXHV-UHFFFAOYSA-N
XLogP5.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.79
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene?
The IUPAC name of 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene (CID 118733618) is 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene?
The canonical SMILES for 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene is Cn1cc2c3ccc4ccccc4c3nc-2c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene?
The InChIKey is YPZDVSOOXADXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2/c1-23-11-17-15-8-6-12-4-2-3-5-14(12)19(15)22-20(17)16-10-13(21)7-9-18(16)23/h2-11H,1H3.
What are the key properties of 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene?
8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene has a molecular weight of 316.79 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,5(10),6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 118733618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).