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

C28H27ClFN5O3 — CID 58946920

IUPACN-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(-c2cnccn2)cc1/C=C/C(=O)N1C2COCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H27ClFN5O3/c1-18(36)33-26-11-25(29)24(27-12-31-8-9-32-27)10-20(26)4-7-28(37)35-22-14-34(15-23(35)17-38-16-22)13-19-2-5-21(30)6-3-19/h2-12,22-23H,13-17H2,1H3,(H,33,36)/b7-4+
InChIKeyNVYLIMJHJUDLKD-QPJJXVBHSA-N
MW536.01 g/mol
LogP4.02
Rot. Bonds6

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

N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide (PubChem CID 58946920) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide
PubChem CID58946920
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC NameN-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(-c2cnccn2)cc1/C=C/C(=O)N1C2COCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H27ClFN5O3/c1-18(36)33-26-11-25(29)24(27-12-31-8-9-32-27)10-20(26)4-7-28(37)35-22-14-34(15-23(35)17-38-16-22)13-19-2-5-21(30)6-3-19/h2-12,22-23H,13-17H2,1H3,(H,33,36)/b7-4+
InChIKeyNVYLIMJHJUDLKD-QPJJXVBHSA-N
XLogP4.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide (CID 58946920) is N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide is CC(=O)Nc1cc(Cl)c(-c2cnccn2)cc1/C=C/C(=O)N1C2COCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide?
The InChIKey is NVYLIMJHJUDLKD-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-18(36)33-26-11-25(29)24(27-12-31-8-9-32-27)10-20(26)4-7-28(37)35-22-14-34(15-23(35)17-38-16-22)13-19-2-5-21(30)6-3-19/h2-12,22-23H,13-17H2,1H3,(H,33,36)/b7-4+.
What are the key properties of N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide?
N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide has a molecular weight of 536.01 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-pyrazin-2-ylphenyl]acetamide is sourced from PubChem (CID 58946920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).