N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide

C25H27ClN2O5 — CID 86714792

IUPACN-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide
SMILESO=C(C[C@@H]1C[C@H]2O[C@@H]2CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O5/c26-19-8-6-16(7-9-19)14-27-23(29)13-18-12-21-20(32-21)10-11-24(30)33-22(15-28-25(18)31)17-4-2-1-3-5-17/h1-9,18,20-22H,10-15H2,(H,27,29)(H,28,31)/t18-,20+,21+,22-/m0/s1
InChIKeyZWIGCEKASRXWCU-PDGJWGCVSA-N
MW470.95 g/mol
LogP3.31
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide (PubChem CID 86714792) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide
PubChem CID86714792
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide
SMILESO=C(C[C@@H]1C[C@H]2O[C@@H]2CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O5/c26-19-8-6-16(7-9-19)14-27-23(29)13-18-12-21-20(32-21)10-11-24(30)33-22(15-28-25(18)31)17-4-2-1-3-5-17/h1-9,18,20-22H,10-15H2,(H,27,29)(H,28,31)/t18-,20+,21+,22-/m0/s1
InChIKeyZWIGCEKASRXWCU-PDGJWGCVSA-N
XLogP3.31
TPSA97.03 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 ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide (CID 86714792) is N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide is O=C(C[C@@H]1C[C@H]2O[C@@H]2CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide?
The InChIKey is ZWIGCEKASRXWCU-PDGJWGCVSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c26-19-8-6-16(7-9-19)14-27-23(29)13-18-12-21-20(32-21)10-11-24(30)33-22(15-28-25(18)31)17-4-2-1-3-5-17/h1-9,18,20-22H,10-15H2,(H,27,29)(H,28,31)/t18-,20+,21+,22-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide has a molecular weight of 470.95 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide is sourced from PubChem (CID 86714792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).