N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

C24H27ClFN3O5S — CID 69367046

IUPACN-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(C=CC(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(NS(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H27ClFN3O5S/c1-33-23-9-17(22(10-21(23)25)27-35(2,31)32)5-8-24(30)29-19-12-28(13-20(29)15-34-14-19)11-16-3-6-18(26)7-4-16/h3-10,19-20,27H,11-15H2,1-2H3
InChIKeyFBZPOVOXGFWSAU-UHFFFAOYSA-N
MW524.01 g/mol
LogP2.98
Rot. Bonds7

About N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (PubChem CID 69367046) has the molecular formula C24H27ClFN3O5S and a molecular weight of 524.01 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
PubChem CID69367046
Molecular FormulaC24H27ClFN3O5S
Molecular Weight524.01 g/mol
Exact Mass523.13
IUPAC NameN-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(C=CC(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(NS(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H27ClFN3O5S/c1-33-23-9-17(22(10-21(23)25)27-35(2,31)32)5-8-24(30)29-19-12-28(13-20(29)15-34-14-19)11-16-3-6-18(26)7-4-16/h3-10,19-20,27H,11-15H2,1-2H3
InChIKeyFBZPOVOXGFWSAU-UHFFFAOYSA-N
XLogP2.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (CID 69367046) is N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is COc1cc(C=CC(=O)N2C3COCC2CN(Cc2ccc(F)cc2)C3)c(NS(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
The InChIKey is FBZPOVOXGFWSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5S/c1-33-23-9-17(22(10-21(23)25)27-35(2,31)32)5-8-24(30)29-19-12-28(13-20(29)15-34-14-19)11-16-3-6-18(26)7-4-16/h3-10,19-20,27H,11-15H2,1-2H3.
What are the key properties of N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?
N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide has a molecular weight of 524.01 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 69367046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).