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

C22H27ClN2O4 — CID 70680406

IUPACN-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)OC[C@H]2CCCN2C1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c23-18-10-8-16(9-11-18)14-24-20(26)13-17-5-2-1-3-7-21(27)29-15-19-6-4-12-25(19)22(17)28/h1-2,8-11,17,19H,3-7,12-15H2,(H,24,26)/b2-1+/t17-,19+/m0/s1
InChIKeyRGHAJILHAYNMQS-IZMBPXMOSA-N
MW418.92 g/mol
LogP3.24
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide (PubChem CID 70680406) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-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,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
PubChem CID70680406
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)OC[C@H]2CCCN2C1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c23-18-10-8-16(9-11-18)14-24-20(26)13-17-5-2-1-3-7-21(27)29-15-19-6-4-12-25(19)22(17)28/h1-2,8-11,17,19H,3-7,12-15H2,(H,24,26)/b2-1+/t17-,19+/m0/s1
InChIKeyRGHAJILHAYNMQS-IZMBPXMOSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.24
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,5E,12R)-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,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide (CID 70680406) is N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-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,12R)-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,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is O=C(C[C@@H]1C/C=C/CCC(=O)OC[C@H]2CCCN2C1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
The InChIKey is RGHAJILHAYNMQS-IZMBPXMOSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c23-18-10-8-16(9-11-18)14-24-20(26)13-17-5-2-1-3-7-21(27)29-15-19-6-4-12-25(19)22(17)28/h1-2,8-11,17,19H,3-7,12-15H2,(H,24,26)/b2-1+/t17-,19+/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide has a molecular weight of 418.92 g/mol, XLogP of 3.24, 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,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide is sourced from PubChem (CID 70680406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).