(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C21H17NO3 — CID 7098066

IUPAC(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC=CCON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C21H17NO3/c1-2-11-25-22-20(23)18-16-12-7-3-4-8-13(12)17(19(18)21(22)24)15-10-6-5-9-14(15)16/h2-10,16-19H,1,11H2/t16?,17?,18-,19-/m0/s1
InChIKeyRBLWRYYMFWBHIM-BTRQGYIVSA-N
MW331.37 g/mol
LogP3.00
Rot. Bonds3

About (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 7098066) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID7098066
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC=CCON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C21H17NO3/c1-2-11-25-22-20(23)18-16-12-7-3-4-8-13(12)17(19(18)21(22)24)15-10-6-5-9-14(15)16/h2-10,16-19H,1,11H2/t16?,17?,18-,19-/m0/s1
InChIKeyRBLWRYYMFWBHIM-BTRQGYIVSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 7098066) is (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is C=CCON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is RBLWRYYMFWBHIM-BTRQGYIVSA-N. The full InChI is InChI=1S/C21H17NO3/c1-2-11-25-22-20(23)18-16-12-7-3-4-8-13(12)17(19(18)21(22)24)15-10-6-5-9-14(15)16/h2-10,16-19H,1,11H2/t16?,17?,18-,19-/m0/s1.
What are the key properties of (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 331.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-prop-2-enoxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 7098066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).