(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one

C16H17NO2 — CID 58908433

IUPAC(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESC=C1CC2C(=O)N3C(CO[C@H]3c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H17NO2/c1-10-7-12-13(8-10)15(18)17-14(12)9-19-16(17)11-5-3-2-4-6-11/h2-6,12-14,16H,1,7-9H2/t12-,13?,14?,16-/m0/s1
InChIKeyIOYIJCQCYRMKON-USPMSXPRSA-N
MW255.32 g/mol
LogP2.51
Rot. Bonds1

About (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one

(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 58908433) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID58908433
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESC=C1CC2C(=O)N3C(CO[C@H]3c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H17NO2/c1-10-7-12-13(8-10)15(18)17-14(12)9-19-16(17)11-5-3-2-4-6-11/h2-6,12-14,16H,1,7-9H2/t12-,13?,14?,16-/m0/s1
InChIKeyIOYIJCQCYRMKON-USPMSXPRSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.51
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 (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one (CID 58908433) is (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one is C=C1CC2C(=O)N3C(CO[C@H]3c3ccccc3)[C@H]2C1.
What is the InChIKey of (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is IOYIJCQCYRMKON-USPMSXPRSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-7-12-13(8-10)15(18)17-14(12)9-19-16(17)11-5-3-2-4-6-11/h2-6,12-14,16H,1,7-9H2/t12-,13?,14?,16-/m0/s1.
What are the key properties of (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one?
(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 255.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 58908433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).