ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate

C21H15NO4 — CID 11462091

IUPACethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
SMILESCCOC(=O)Cc1c2oc3ccccc3c2nc2c1oc1ccccc12
InChIInChI=1S/C21H15NO4/c1-2-24-17(23)11-14-20-18(12-7-3-5-9-15(12)25-20)22-19-13-8-4-6-10-16(13)26-21(14)19/h3-10H,2,11H2,1H3
InChIKeyFTFNDQNMZSMBID-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.99
Rot. Bonds3

About ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate

ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate (PubChem CID 11462091) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
PubChem CID11462091
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
SMILESCCOC(=O)Cc1c2oc3ccccc3c2nc2c1oc1ccccc12
InChIInChI=1S/C21H15NO4/c1-2-24-17(23)11-14-20-18(12-7-3-5-9-15(12)25-20)22-19-13-8-4-6-10-16(13)26-21(14)19/h3-10H,2,11H2,1H3
InChIKeyFTFNDQNMZSMBID-UHFFFAOYSA-N
XLogP4.99
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate?
The IUPAC name of ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate (CID 11462091) is ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate.
What is the SMILES notation for ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate?
The canonical SMILES for ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate is CCOC(=O)Cc1c2oc3ccccc3c2nc2c1oc1ccccc12.
What is the InChIKey of ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate?
The InChIKey is FTFNDQNMZSMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-2-24-17(23)11-14-20-18(12-7-3-5-9-15(12)25-20)22-19-13-8-4-6-10-16(13)26-21(14)19/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate?
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate has a molecular weight of 345.35 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate is sourced from PubChem (CID 11462091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).