N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide

C25H27ClN2O5 — CID 145437948

IUPACN-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
SMILESO=C(NCCc1ccc(Cl)cc1)C(=O)C1C/C=C\COCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C25H27ClN2O5/c26-20-10-8-18(9-11-20)12-13-27-25(31)23(29)22-7-3-4-14-32-15-16-33-17-19-5-1-2-6-21(19)24(30)28-22/h1-6,8-11,22H,7,12-17H2,(H,27,31)(H,28,30)/b4-3-
InChIKeyPTGDPBPBXFDQFW-ARJAWSKDSA-N
MW470.95 g/mol
LogP2.86
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide (PubChem CID 145437948) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
PubChem CID145437948
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
SMILESO=C(NCCc1ccc(Cl)cc1)C(=O)C1C/C=C\COCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C25H27ClN2O5/c26-20-10-8-18(9-11-20)12-13-27-25(31)23(29)22-7-3-4-14-32-15-16-33-17-19-5-1-2-6-21(19)24(30)28-22/h1-6,8-11,22H,7,12-17H2,(H,27,31)(H,28,30)/b4-3-
InChIKeyPTGDPBPBXFDQFW-ARJAWSKDSA-N
XLogP2.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-hydroxy-2-[(8E,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 155409934
N-cyclopropyl-2-oxo-2-[(8E)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145438051
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide
CID 145437692
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690401
N-benzyl-2-oxo-2-[(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]acetamide
CID 155409492
2-cyclobutylidene-N-cyclopropyl-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide
CID 145437917
ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate
CID 155409204
methyl 2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetate
CID 145437829
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
(3R)-N-[2-(furan-2-yl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 126426160
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066940

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide (CID 145437948) is N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide is O=C(NCCc1ccc(Cl)cc1)C(=O)C1C/C=C\COCCOCc2ccccc2C(=O)N1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
The InChIKey is PTGDPBPBXFDQFW-ARJAWSKDSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c26-20-10-8-18(9-11-20)12-13-27-25(31)23(29)22-7-3-4-14-32-15-16-33-17-19-5-1-2-6-21(19)24(30)28-22/h1-6,8-11,22H,7,12-17H2,(H,27,31)(H,28,30)/b4-3-.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide has a molecular weight of 470.95 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-oxo-2-[(8Z)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetamide is sourced from PubChem (CID 145437948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).