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

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

(1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98198900) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is (1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	98198900
Molecular Formula	C21H18FN3O3
Molecular Weight	379.39 g/mol
Exact Mass	379.13
IUPAC Name	(1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(NCc1ccncc1)[C@H]1[C@H]2C=C[C@@]3(CN(c4ccccc4F)C(=O)[C@@H]13)O2
InChI	InChI=1S/C21H18FN3O3/c22-14-3-1-2-4-15(14)25-12-21-8-5-16(28-21)17(18(21)20(25)27)19(26)24-11-13-6-9-23-10-7-13/h1-10,16-18H,11-12H2,(H,24,26)/t16-,17+,18-,21+/m1/s1
InChIKey	MOBUQADWNYYHBM-IIMDRIAPSA-N
XLogP	1.82
TPSA	71.53 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.39
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
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 (1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98198900) is (1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCc1ccncc1)[C@H]1[C@H]2C=C[C@@]3(CN(c4ccccc4F)C(=O)[C@@H]13)O2.

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

The InChIKey is MOBUQADWNYYHBM-IIMDRIAPSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-14-3-1-2-4-15(14)25-12-21-8-5-16(28-21)17(18(21)20(25)27)19(26)24-11-13-6-9-23-10-7-13/h1-10,16-18H,11-12H2,(H,24,26)/t16-,17+,18-,21+/m1/s1.

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

(1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R)-3-(2-fluorophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98198900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).