N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide

C25H27ClFN3O4 — CID 58946713

IUPACN-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)N2[C@@H]3COC[C@H]2CC(Nc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
InChIInChI=1S/C25H27ClFN3O4/c1-15(31)28-23-12-22(26)24(33-2)9-16(23)3-8-25(32)30-20-10-19(11-21(30)14-34-13-20)29-18-6-4-17(27)5-7-18/h3-9,12,19-21,29H,10-11,13-14H2,1-2H3,(H,28,31)/b8-3+/t19?,20-,21+
InChIKeyACKFXSPMWSVSDO-CHURCPCISA-N
MW487.96 g/mol
LogP4.33
Rot. Bonds6

About N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide

N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide (PubChem CID 58946713) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
PubChem CID58946713
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC NameN-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)N2[C@@H]3COC[C@H]2CC(Nc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
InChIInChI=1S/C25H27ClFN3O4/c1-15(31)28-23-12-22(26)24(33-2)9-16(23)3-8-25(32)30-20-10-19(11-21(30)14-34-13-20)29-18-6-4-17(27)5-7-18/h3-9,12,19-21,29H,10-11,13-14H2,1-2H3,(H,28,31)/b8-3+/t19?,20-,21+
InChIKeyACKFXSPMWSVSDO-CHURCPCISA-N
XLogP4.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide (CID 58946713) is N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide is COc1cc(/C=C/C(=O)N2[C@@H]3COC[C@H]2CC(Nc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?
The InChIKey is ACKFXSPMWSVSDO-CHURCPCISA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-15(31)28-23-12-22(26)24(33-2)9-16(23)3-8-25(32)30-20-10-19(11-21(30)14-34-13-20)29-18-6-4-17(27)5-7-18/h3-9,12,19-21,29H,10-11,13-14H2,1-2H3,(H,28,31)/b8-3+/t19?,20-,21+.
What are the key properties of N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?
N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide has a molecular weight of 487.96 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 58946713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).