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

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

(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99988170) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is (1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	99988170
Molecular Formula	C21H19ClN2O4
Molecular Weight	398.85 g/mol
Exact Mass	398.10
IUPAC Name	(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(NCc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(Cc3ccco3)C[C@@]23C=C[C@H]1O3
InChI	InChI=1S/C21H19ClN2O4/c22-14-5-3-13(4-6-14)10-23-19(25)17-16-7-8-21(28-16)12-24(20(26)18(17)21)11-15-2-1-9-27-15/h1-9,16-18H,10-12H2,(H,23,25)/t16-,17-,18+,21+/m1/s1
InChIKey	BFGFHFHYJJEWTJ-WIRSXHRWSA-N
XLogP	2.53
TPSA	71.78 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.85
LogP ≤ 5	2.53
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,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99988170) is (1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(Cc3ccco3)C[C@@]23C=C[C@H]1O3.

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

The InChIKey is BFGFHFHYJJEWTJ-WIRSXHRWSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-14-5-3-13(4-6-14)10-23-19(25)17-16-7-8-21(28-16)12-24(20(26)18(17)21)11-15-2-1-9-27-15/h1-9,16-18H,10-12H2,(H,23,25)/t16-,17-,18+,21+/m1/s1.

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

(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99988170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).