methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate

C20H16N2O4 — CID 15433062

IUPACmethyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3OC(=O)N21
InChIInChI=1S/C20H16N2O4/c1-25-19(23)15-10-13-11-6-2-4-8-14(11)21-17(13)18-12-7-3-5-9-16(12)26-20(24)22(15)18/h2-9,15,18,21H,10H2,1H3/t15-,18-/m0/s1
InChIKeyPAQCOCGWBCKOLW-YJBOKZPZSA-N
MW348.36 g/mol
LogP3.17
Rot. Bonds1

About methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate

methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate (PubChem CID 15433062) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate
PubChem CID15433062
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namemethyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3OC(=O)N21
InChIInChI=1S/C20H16N2O4/c1-25-19(23)15-10-13-11-6-2-4-8-14(11)21-17(13)18-12-7-3-5-9-16(12)26-20(24)22(15)18/h2-9,15,18,21H,10H2,1H3/t15-,18-/m0/s1
InChIKeyPAQCOCGWBCKOLW-YJBOKZPZSA-N
XLogP3.17
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate?
The IUPAC name of methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate (CID 15433062) is methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate.
What is the SMILES notation for methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate?
The canonical SMILES for methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3OC(=O)N21.
What is the InChIKey of methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate?
The InChIKey is PAQCOCGWBCKOLW-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-25-19(23)15-10-13-11-6-2-4-8-14(11)21-17(13)18-12-7-3-5-9-16(12)26-20(24)22(15)18/h2-9,15,18,21H,10H2,1H3/t15-,18-/m0/s1.
What are the key properties of methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate?
methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate is sourced from PubChem (CID 15433062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).