N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide

C25H27ClFN3O4 — CID 58946836

IUPACN-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
SMILESCOc1c(Cl)ccc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c1NC(C)=O
InChIInChI=1S/C25H27ClFN3O4/c1-16(31)28-24-18(5-9-22(26)25(24)33-2)6-10-23(32)29-12-20-14-34-15-21(13-29)30(20)11-17-3-7-19(27)8-4-17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31)/b10-6+
InChIKeyYQCSILINHFPQMK-UXBLZVDNSA-N
MW487.96 g/mol
LogP3.57
Rot. Bonds6

About N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide

N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide (PubChem CID 58946836) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
PubChem CID58946836
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC NameN-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
SMILESCOc1c(Cl)ccc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c1NC(C)=O
InChIInChI=1S/C25H27ClFN3O4/c1-16(31)28-24-18(5-9-22(26)25(24)33-2)6-10-23(32)29-12-20-14-34-15-21(13-29)30(20)11-17-3-7-19(27)8-4-17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31)/b10-6+
InChIKeyYQCSILINHFPQMK-UXBLZVDNSA-N
XLogP3.57
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide (CID 58946836) is N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide is COc1c(Cl)ccc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c1NC(C)=O.
What is the InChIKey of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
The InChIKey is YQCSILINHFPQMK-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-16(31)28-24-18(5-9-22(26)25(24)33-2)6-10-23(32)29-12-20-14-34-15-21(13-29)30(20)11-17-3-7-19(27)8-4-17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31)/b10-6+.
What are the key properties of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?
N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide has a molecular weight of 487.96 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 58946836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).