methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate

C19H15NO4 — CID 132500760

IUPACmethyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1C(NC2=O)[C@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C19H15NO4/c1-23-19(22)9-6-7-12-13(8-9)14-15(20-18(12)21)17-11-5-3-2-4-10(11)16(14)24-17/h2-8,14-17H,1H3,(H,20,21)/t14?,15?,16-,17+/m1/s1
InChIKeyWHGVRVSAANOUFY-BACDZXNISA-N
MW321.33 g/mol
LogP2.49
Rot. Bonds1

About methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate

methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate (PubChem CID 132500760) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate
PubChem CID132500760
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namemethyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1C(NC2=O)[C@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C19H15NO4/c1-23-19(22)9-6-7-12-13(8-9)14-15(20-18(12)21)17-11-5-3-2-4-10(11)16(14)24-17/h2-8,14-17H,1H3,(H,20,21)/t14?,15?,16-,17+/m1/s1
InChIKeyWHGVRVSAANOUFY-BACDZXNISA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate?
The IUPAC name of methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate (CID 132500760) is methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate.
What is the SMILES notation for methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate?
The canonical SMILES for methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)C1C(NC2=O)[C@H]2O[C@@H]1c1ccccc12.
What is the InChIKey of methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate?
The InChIKey is WHGVRVSAANOUFY-BACDZXNISA-N. The full InChI is InChI=1S/C19H15NO4/c1-23-19(22)9-6-7-12-13(8-9)14-15(20-18(12)21)17-11-5-3-2-4-10(11)16(14)24-17/h2-8,14-17H,1H3,(H,20,21)/t14?,15?,16-,17+/m1/s1.
What are the key properties of methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate?
methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate is sourced from PubChem (CID 132500760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).