(1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 154808271) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	154808271
Molecular Formula	C23H19FN2O5
Molecular Weight	422.41 g/mol
Exact Mass	422.13
IUPAC Name	(1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(Nc1ccc2c(c1)OCCO2)C1C2C(=O)N(c3ccccc3F)C[C@]23C=C[C@@H]1O3
InChI	InChI=1S/C23H19FN2O5/c24-14-3-1-2-4-15(14)26-12-23-8-7-17(31-23)19(20(23)22(26)28)21(27)25-13-5-6-16-18(11-13)30-10-9-29-16/h1-8,11,17,19-20H,9-10,12H2,(H,25,27)/t17-,19?,20?,23+/m0/s1
InChIKey	AMOMZLKBRNIPHR-VJNDCXKWSA-N
XLogP	2.52
TPSA	77.10 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	2.52
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 (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 154808271) is (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1C2C(=O)N(c3ccccc3F)C[C@]23C=C[C@@H]1O3.

What is the InChIKey of (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is AMOMZLKBRNIPHR-VJNDCXKWSA-N. The full InChI is InChI=1S/C23H19FN2O5/c24-14-3-1-2-4-15(14)26-12-23-8-7-17(31-23)19(20(23)22(26)28)21(27)25-13-5-6-16-18(11-13)30-10-9-29-16/h1-8,11,17,19-20H,9-10,12H2,(H,25,27)/t17-,19?,20?,23+/m0/s1.

What are the key properties of (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 154808271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).