(8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one

C18H17NO2 — CID 134973204

IUPAC(8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one
SMILESCN1C(=O)C23C=C[C@@H]1[C@@H]1C=CC2(COC3)c2ccccc21
InChIInChI=1S/C18H17NO2/c1-19-15-7-9-18(16(19)20)11-21-10-17(18)8-6-13(15)12-4-2-3-5-14(12)17/h2-9,13,15H,10-11H2,1H3/t13-,15-,17?,18?/m1/s1
InChIKeyPULGESUWCRNKBR-ISMHFCACSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds

About (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one

(8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one (PubChem CID 134973204) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one.

Molecular Properties

Compound Name(8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one
PubChem CID134973204
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one
SMILESCN1C(=O)C23C=C[C@@H]1[C@@H]1C=CC2(COC3)c2ccccc21
InChIInChI=1S/C18H17NO2/c1-19-15-7-9-18(16(19)20)11-21-10-17(18)8-6-13(15)12-4-2-3-5-14(12)17/h2-9,13,15H,10-11H2,1H3/t13-,15-,17?,18?/m1/s1
InChIKeyPULGESUWCRNKBR-ISMHFCACSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one?
The IUPAC name of (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one (CID 134973204) is (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one.
What is the SMILES notation for (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one?
The canonical SMILES for (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one is CN1C(=O)C23C=C[C@@H]1[C@@H]1C=CC2(COC3)c2ccccc21.
What is the InChIKey of (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one?
The InChIKey is PULGESUWCRNKBR-ISMHFCACSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19-15-7-9-18(16(19)20)11-21-10-17(18)8-6-13(15)12-4-2-3-5-14(12)17/h2-9,13,15H,10-11H2,1H3/t13-,15-,17?,18?/m1/s1.
What are the key properties of (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one?
(8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one has a molecular weight of 279.34 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-7-methyl-3-oxa-7-azapentacyclo[7.6.2.25,8.01,5.010,15]nonadeca-10,12,14,16,18-pentaen-6-one is sourced from PubChem (CID 134973204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).