N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide

C23H29ClN2O4 — CID 163661714

IUPACN-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
SMILESC[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCCC2COC1=O
InChIInChI=1S/C23H29ClN2O4/c1-16-5-2-3-6-18(13-21(27)25-14-17-8-10-19(24)11-9-17)22(28)26-12-4-7-20(26)15-30-23(16)29/h2-3,8-11,16,18,20H,4-7,12-15H2,1H3,(H,25,27)/b3-2+/t16-,18-,20?/m0/s1
InChIKeyIUZOWZZCEJNYGZ-QJQDWONNSA-N
MW432.95 g/mol
LogP3.48
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide (PubChem CID 163661714) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
PubChem CID163661714
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
SMILESC[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCCC2COC1=O
InChIInChI=1S/C23H29ClN2O4/c1-16-5-2-3-6-18(13-21(27)25-14-17-8-10-19(24)11-9-17)22(28)26-12-4-7-20(26)15-30-23(16)29/h2-3,8-11,16,18,20H,4-7,12-15H2,1H3,(H,25,27)/b3-2+/t16-,18-,20?/m0/s1
InChIKeyIUZOWZZCEJNYGZ-QJQDWONNSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] cyclopentanecarboxylate
CID 4962992
N-(4-chlorobenzyl)-2-((3R,11S,E)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 70680398
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4336514
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] butanoate
CID 2371650
(R,E)-N-(4-chlorobenzyl)-2-(5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)acetamide
CID 44479560
N-(4-chlorobenzyl)-2-((3R,11S,E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 58348067
N-[(4-chlorophenyl)methyl]-2-[(3R,6S,8Z,11S)-6-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
CID 71451240
2-((3R,11S,E)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)-N-(4-chlorobenzyl)acetamide
CID 71451243
N-(4-chlorobenzyl)-2-((3R,6S,11S,E)-6-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 71454800
N-(4-chlorobenzyl)-2-((3R,11S,E)-3-(4-fluorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 71460284

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide (CID 163661714) is N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is C[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCCC2COC1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
The InChIKey is IUZOWZZCEJNYGZ-QJQDWONNSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-16-5-2-3-6-18(13-21(27)25-14-17-8-10-19(24)11-9-17)22(28)26-12-4-7-20(26)15-30-23(16)29/h2-3,8-11,16,18,20H,4-7,12-15H2,1H3,(H,25,27)/b3-2+/t16-,18-,20?/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide has a molecular weight of 432.95 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is sourced from PubChem (CID 163661714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).