(1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione

C20H20N2O3 — CID 155563291

IUPAC(1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione
SMILESC/C=C1/COC(=O)[C@H]2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12
InChIInChI=1S/C20H20N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,14,16-17,21H,7-10H2,1H3/b11-2-/t14-,16-,17+/m0/s1
InChIKeyBKIFWXBEJYBPMT-BXWXAXRQSA-N
MW336.39 g/mol
LogP2.73
Rot. Bonds

About (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione

(1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione (PubChem CID 155563291) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione.

Molecular Properties

Compound Name(1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione
PubChem CID155563291
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione
SMILESC/C=C1/COC(=O)[C@H]2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12
InChIInChI=1S/C20H20N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,14,16-17,21H,7-10H2,1H3/b11-2-/t14-,16-,17+/m0/s1
InChIKeyBKIFWXBEJYBPMT-BXWXAXRQSA-N
XLogP2.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione?
The IUPAC name of (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione (CID 155563291) is (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione.
What is the SMILES notation for (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione?
The canonical SMILES for (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione is C/C=C1/COC(=O)[C@H]2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12.
What is the InChIKey of (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione?
The InChIKey is BKIFWXBEJYBPMT-BXWXAXRQSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,14,16-17,21H,7-10H2,1H3/b11-2-/t14-,16-,17+/m0/s1.
What are the key properties of (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione?
(1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione has a molecular weight of 336.39 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,19E,20R)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dione is sourced from PubChem (CID 155563291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).