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

C23H29ClN2O4 — CID 123965199

IUPACN-[(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
SMILESC[C@@H]1OC(=O)CCC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C23H29ClN2O4/c1-16-20-7-5-13-26(20)23(29)18(6-3-2-4-8-22(28)30-16)14-21(27)25-15-17-9-11-19(24)12-10-17/h2-3,9-12,16,18,20H,4-8,13-15H2,1H3,(H,25,27)/t16-,18-,20-/m0/s1
InChIKeyYVEBGZXJAHJVSB-QRFRQXIXSA-N
MW432.95 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 123965199) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID123965199
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC NameN-[(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
SMILESC[C@@H]1OC(=O)CCC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C23H29ClN2O4/c1-16-20-7-5-13-26(20)23(29)18(6-3-2-4-8-22(28)30-16)14-21(27)25-15-17-9-11-19(24)12-10-17/h2-3,9-12,16,18,20H,4-8,13-15H2,1H3,(H,25,27)/t16-,18-,20-/m0/s1
InChIKeyYVEBGZXJAHJVSB-QRFRQXIXSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC(=O)CCC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is YVEBGZXJAHJVSB-QRFRQXIXSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-16-20-7-5-13-26(20)23(29)18(6-3-2-4-8-22(28)30-16)14-21(27)25-15-17-9-11-19(24)12-10-17/h2-3,9-12,16,18,20H,4-8,13-15H2,1H3,(H,25,27)/t16-,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.95 g/mol, XLogP of 3.63, 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,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is sourced from PubChem (CID 123965199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).