5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride

C18H18ClNO2 — CID 68594764

IUPAC5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
SMILESCl.c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIInChI=1S/C18H17NO2.ClH/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1;/h1-4,8-9,16H,5-7,10-11H2;1H
InChIKeyMWMXYMGBZLTRPK-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.49
Rot. Bonds

About 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride

5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride (PubChem CID 68594764) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride.

Molecular Properties

Compound Name5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
PubChem CID68594764
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
SMILESCl.c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIInChI=1S/C18H17NO2.ClH/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1;/h1-4,8-9,16H,5-7,10-11H2;1H
InChIKeyMWMXYMGBZLTRPK-UHFFFAOYSA-N
XLogP3.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride?
The IUPAC name of 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride (CID 68594764) is 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride.
What is the SMILES notation for 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride?
The canonical SMILES for 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride is Cl.c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4.
What is the InChIKey of 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride?
The InChIKey is MWMXYMGBZLTRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.ClH/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1;/h1-4,8-9,16H,5-7,10-11H2;1H.
What are the key properties of 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride?
5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride is sourced from PubChem (CID 68594764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).