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

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

(1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98504038) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	98504038
Molecular Formula	C22H26FN3O4
Molecular Weight	415.47 g/mol
Exact Mass	415.19
IUPAC Name	(1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=C[C@@]3(CN(CCCN4CCOCC4)C(=O)[C@@H]13)O2
InChI	InChI=1S/C22H26FN3O4/c23-15-3-1-4-16(13-15)24-20(27)18-17-5-6-22(30-17)14-26(21(28)19(18)22)8-2-7-25-9-11-29-12-10-25/h1,3-6,13,17-19H,2,7-12,14H2,(H,24,27)/t17-,18+,19-,22+/m1/s1
InChIKey	CGFKRZDZUVVJJG-MOXWOTFGSA-N
XLogP	1.27
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98504038) is (1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=C[C@@]3(CN(CCCN4CCOCC4)C(=O)[C@@H]13)O2.

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

The InChIKey is CGFKRZDZUVVJJG-MOXWOTFGSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-15-3-1-4-16(13-15)24-20(27)18-17-5-6-22(30-17)14-26(21(28)19(18)22)8-2-7-25-9-11-29-12-10-25/h1,3-6,13,17-19H,2,7-12,14H2,(H,24,27)/t17-,18+,19-,22+/m1/s1.

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

(1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98504038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).