17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C20H19N3O2 — CID 122185189

IUPAC17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCCNc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1O2
InChIInChI=1S/C20H19N3O2/c1-2-21-12-7-8-17-15(11-12)19(24)23-10-9-14-13-5-3-4-6-16(13)22-18(14)20(23)25-17/h3-8,11,20-22H,2,9-10H2,1H3
InChIKeyHVFIHGPNQYOSLN-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.69
Rot. Bonds2

About 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 122185189) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
PubChem CID122185189
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCCNc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1O2
InChIInChI=1S/C20H19N3O2/c1-2-21-12-7-8-17-15(11-12)19(24)23-10-9-14-13-5-3-4-6-16(13)22-18(14)20(23)25-17/h3-8,11,20-22H,2,9-10H2,1H3
InChIKeyHVFIHGPNQYOSLN-UHFFFAOYSA-N
XLogP3.69
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 122185189) is 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is CCNc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1O2.
What is the InChIKey of 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The InChIKey is HVFIHGPNQYOSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-21-12-7-8-17-15(11-12)19(24)23-10-9-14-13-5-3-4-6-16(13)22-18(14)20(23)25-17/h3-8,11,20-22H,2,9-10H2,1H3.
What are the key properties of 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 333.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 122185189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).