(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one

C17H23NO2 — CID 139032435

IUPAC(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one
SMILESC[C@H]1CC=CCCCN[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C17H23NO2/c1-14-9-5-2-3-8-12-18-16(13-20-17(14)19)15-10-6-4-7-11-15/h2,4-7,10-11,14,16,18H,3,8-9,12-13H2,1H3/t14-,16-/m0/s1
InChIKeyYAIMJASQNYPANM-HOCLYGCPSA-N
MW273.38 g/mol
LogP3.24
Rot. Bonds1

About (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one

(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one (PubChem CID 139032435) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one.

Molecular Properties

Compound Name(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one
PubChem CID139032435
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one
SMILESC[C@H]1CC=CCCCN[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C17H23NO2/c1-14-9-5-2-3-8-12-18-16(13-20-17(14)19)15-10-6-4-7-11-15/h2,4-7,10-11,14,16,18H,3,8-9,12-13H2,1H3/t14-,16-/m0/s1
InChIKeyYAIMJASQNYPANM-HOCLYGCPSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one?
The IUPAC name of (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one (CID 139032435) is (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one.
What is the SMILES notation for (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one?
The canonical SMILES for (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one is C[C@H]1CC=CCCCN[C@H](c2ccccc2)COC1=O.
What is the InChIKey of (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one?
The InChIKey is YAIMJASQNYPANM-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-9-5-2-3-8-12-18-16(13-20-17(14)19)15-10-6-4-7-11-15/h2,4-7,10-11,14,16,18H,3,8-9,12-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one?
(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one has a molecular weight of 273.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one is sourced from PubChem (CID 139032435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).