N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide

C18H22N2O4 — CID 70680404

IUPACN-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
SMILESCC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C18H22N2O4/c1-13(21)19-15-10-6-3-7-11-17(22)20-16(12-24-18(15)23)14-8-4-2-5-9-14/h2-6,8-9,15-16H,7,10-12H2,1H3,(H,19,21)(H,20,22)/b6-3+/t15-,16+/m1/s1
InChIKeyAINZSMIJPNBGRE-DBLORFJXSA-N
MW330.38 g/mol
LogP1.63
Rot. Bonds2

About N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide

N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide (PubChem CID 70680404) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
PubChem CID70680404
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
SMILESCC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C18H22N2O4/c1-13(21)19-15-10-6-3-7-11-17(22)20-16(12-24-18(15)23)14-8-4-2-5-9-14/h2-6,8-9,15-16H,7,10-12H2,1H3,(H,19,21)(H,20,22)/b6-3+/t15-,16+/m1/s1
InChIKeyAINZSMIJPNBGRE-DBLORFJXSA-N
XLogP1.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The IUPAC name of N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide (CID 70680404) is N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide.
What is the SMILES notation for N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The canonical SMILES for N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide is CC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O.
What is the InChIKey of N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The InChIKey is AINZSMIJPNBGRE-DBLORFJXSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(21)19-15-10-6-3-7-11-17(22)20-16(12-24-18(15)23)14-8-4-2-5-9-14/h2-6,8-9,15-16H,7,10-12H2,1H3,(H,19,21)(H,20,22)/b6-3+/t15-,16+/m1/s1.
What are the key properties of N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide has a molecular weight of 330.38 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,8E,11R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide is sourced from PubChem (CID 70680404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).