18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene

C20H16ClN — CID 56653854

IUPAC18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene
SMILESClc1ccc2cc3c4c(c2c1)c1ccccc1n4CCCC3
InChIInChI=1S/C20H16ClN/c21-15-9-8-13-11-14-5-3-4-10-22-18-7-2-1-6-16(18)19(20(14)22)17(13)12-15/h1-2,6-9,11-12H,3-5,10H2
InChIKeyVHGZNKDSGULCHM-UHFFFAOYSA-N
MW305.81 g/mol
LogP5.94
Rot. Bonds

About 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene

18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene (PubChem CID 56653854) has the molecular formula C20H16ClN and a molecular weight of 305.81 g/mol. Its IUPAC name is 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene.

Molecular Properties

Compound Name18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene
PubChem CID56653854
Molecular FormulaC20H16ClN
Molecular Weight305.81 g/mol
Exact Mass305.10
IUPAC Name18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene
SMILESClc1ccc2cc3c4c(c2c1)c1ccccc1n4CCCC3
InChIInChI=1S/C20H16ClN/c21-15-9-8-13-11-14-5-3-4-10-22-18-7-2-1-6-16(18)19(20(14)22)17(13)12-15/h1-2,6-9,11-12H,3-5,10H2
InChIKeyVHGZNKDSGULCHM-UHFFFAOYSA-N
XLogP5.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene?
The IUPAC name of 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene (CID 56653854) is 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene.
What is the SMILES notation for 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene?
The canonical SMILES for 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene is Clc1ccc2cc3c4c(c2c1)c1ccccc1n4CCCC3.
What is the InChIKey of 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene?
The InChIKey is VHGZNKDSGULCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN/c21-15-9-8-13-11-14-5-3-4-10-22-18-7-2-1-6-16(18)19(20(14)22)17(13)12-15/h1-2,6-9,11-12H,3-5,10H2.
What are the key properties of 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene?
18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene has a molecular weight of 305.81 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-8-azapentacyclo[11.7.1.02,7.08,21.015,20]henicosa-1(20),2,4,6,13(21),14,16,18-octaene is sourced from PubChem (CID 56653854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).