N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide

C23H29ClN2O4 — CID 123587134

IUPACN-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
SMILESC[C@@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@H]2COC1=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)/t16-,18+,20+/m1/s1
InChIKeyIUZOWZZCEJNYGZ-KPFFTGBYSA-N
MW432.95 g/mol
LogP3.48
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide (PubChem CID 123587134) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-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,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
PubChem CID123587134
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
SMILESC[C@@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@H]2COC1=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)/t16-,18+,20+/m1/s1
InChIKeyIUZOWZZCEJNYGZ-KPFFTGBYSA-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

N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 118867093
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 70680406
N-[(4-chlorophenyl)methyl]-2-[(3S,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 123965199
N-[(4-chlorophenyl)methyl]-2-[(3S,5S,6S,12S)-5,6-dihydroxy-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadecan-3-yl]acetamide
CID 86714800
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608276
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608260
N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123764328
N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
CID 140637169
2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609006
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 70680396
2-(2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 4055252
2-[(3R,14S)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609514

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-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,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide (CID 123587134) is N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-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,8R,12S)-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,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is C[C@@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@H]2COC1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
The InChIKey is IUZOWZZCEJNYGZ-KPFFTGBYSA-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)/t16-,18+,20+/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3S,8R,12S)-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,8R,12S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is sourced from PubChem (CID 123587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).