(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione

C18H21NO3 — CID 123974172

IUPAC(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione
SMILESC[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)CC(=O)C1=O
InChIInChI=1S/C18H21NO3/c1-13-8-4-2-7-11-17(21)19-15(12-16(20)18(13)22)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyWXPPCEORSATGIJ-HIFRSBDPSA-N
MW299.37 g/mol
LogP2.75
Rot. Bonds1

About (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione

(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione (PubChem CID 123974172) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione.

Molecular Properties

Compound Name(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione
PubChem CID123974172
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione
SMILESC[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)CC(=O)C1=O
InChIInChI=1S/C18H21NO3/c1-13-8-4-2-7-11-17(21)19-15(12-16(20)18(13)22)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyWXPPCEORSATGIJ-HIFRSBDPSA-N
XLogP2.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,9E,12R)-12-methyl-3-phenyl-1-oxa-4-azacyclotridec-9-ene-5,13-dione
CID 86714846
(11R)-11-hydroxy-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 123762242
(5S,6R)-6-methyl-5-phenylpiperidin-2-one
CID 134491126
(3R,8Z,11R)-8,11-dimethyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 118867127
(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione
CID 71759600
(3R)-3-methyl-5-phenylpyrrolidin-2-one
CID 155223213
4-phenylazetidin-2-one;pyrrolidin-2-one
CID 67067150
(2R,6R)-6-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 123607951
N-[(2R,3R,8E,11R)-2-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
CID 86714904
3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione
CID 6709802
(3R,8Z,11S)-11-[3-(4-chlorophenyl)-2-oxopropyl]-1-methyl-3-phenyl-1,4-diazacyclododec-8-ene-5,12-dione
CID 140637197
(5R)-5-(2-methylphenyl)pyrrolidin-2-one
CID 124706826

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione?
The IUPAC name of (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione (CID 123974172) is (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione.
What is the SMILES notation for (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione?
The canonical SMILES for (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione is C[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)CC(=O)C1=O.
What is the InChIKey of (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione?
The InChIKey is WXPPCEORSATGIJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-8-4-2-7-11-17(21)19-15(12-16(20)18(13)22)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,19,21)/t13-,15+/m1/s1.
What are the key properties of (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione?
(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione has a molecular weight of 299.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione is sourced from PubChem (CID 123974172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).