(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133121744) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	133121744
Molecular Formula	C22H21FN2O4
Molecular Weight	396.42 g/mol
Exact Mass	396.15
IUPAC Name	(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CN(Cc1ccoc1)C(=O)C1C2C(=O)N(Cc3ccc(F)cc3)C[C@]23C=C[C@H]1O3
InChI	InChI=1S/C22H21FN2O4/c1-24(10-15-7-9-28-12-15)20(26)18-17-6-8-22(29-17)13-25(21(27)19(18)22)11-14-2-4-16(23)5-3-14/h2-9,12,17-19H,10-11,13H2,1H3/t17-,18?,19?,22-/m1/s1
InChIKey	SWYVALUGAVCLAP-AITKFJGESA-N
XLogP	2.36
TPSA	62.99 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133121744) is (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(Cc1ccoc1)C(=O)C1C2C(=O)N(Cc3ccc(F)cc3)C[C@]23C=C[C@H]1O3.

What is the InChIKey of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is SWYVALUGAVCLAP-AITKFJGESA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-24(10-15-7-9-28-12-15)20(26)18-17-6-8-22(29-17)13-25(21(27)19(18)22)11-14-2-4-16(23)5-3-14/h2-9,12,17-19H,10-11,13H2,1H3/t17-,18?,19?,22-/m1/s1.

What are the key properties of (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133121744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).