(1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione

C19H16N2O3 — CID 11186265

IUPAC(1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione
SMILESCC#CCN1C(=O)C[C@]23C1=CCC1OC(=O)N(c4ccccc42)[C@@H]13
InChIInChI=1S/C19H16N2O3/c1-2-3-10-20-15-9-8-14-17-19(15,11-16(20)22)12-6-4-5-7-13(12)21(17)18(23)24-14/h4-7,9,14,17H,8,10-11H2,1H3/t14?,17-,19+/m0/s1
InChIKeyCUVPKBWHQCCQOG-DEGSQWPTSA-N
MW320.35 g/mol
LogP2.17
Rot. Bonds1

About (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione

(1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione (PubChem CID 11186265) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione.

Molecular Properties

Compound Name(1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione
PubChem CID11186265
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione
SMILESCC#CCN1C(=O)C[C@]23C1=CCC1OC(=O)N(c4ccccc42)[C@@H]13
InChIInChI=1S/C19H16N2O3/c1-2-3-10-20-15-9-8-14-17-19(15,11-16(20)22)12-6-4-5-7-13(12)21(17)18(23)24-14/h4-7,9,14,17H,8,10-11H2,1H3/t14?,17-,19+/m0/s1
InChIKeyCUVPKBWHQCCQOG-DEGSQWPTSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
The IUPAC name of (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione (CID 11186265) is (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione.
What is the SMILES notation for (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
The canonical SMILES for (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione is CC#CCN1C(=O)C[C@]23C1=CCC1OC(=O)N(c4ccccc42)[C@@H]13.
What is the InChIKey of (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
The InChIKey is CUVPKBWHQCCQOG-DEGSQWPTSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-3-10-20-15-9-8-14-17-19(15,11-16(20)22)12-6-4-5-7-13(12)21(17)18(23)24-14/h4-7,9,14,17H,8,10-11H2,1H3/t14?,17-,19+/m0/s1.
What are the key properties of (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
(1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione has a molecular weight of 320.35 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18R)-15-but-2-ynyl-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione is sourced from PubChem (CID 11186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).