(1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C27H25ClN6O4 — CID 99986617

About (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 99986617) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

• Compound Name: (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
• PubChem CID: 99986617
• Molecular Formula: C27H25ClN6O4
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.16
• IUPAC Name: (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
• SMILES: O=C([C@H]1[C@H]2C(=O)N([C@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3)N1CCOCC1
• InChI: InChI=1S/C27H25ClN6O4/c28-18-6-8-19(9-7-18)34-24(29-30-31-34)23(17-4-2-1-3-5-17)33-16-27-11-10-20(38-27)21(22(27)26(33)36)25(35)32-12-14-37-15-13-32/h1-11,20-23H,12-16H2/t20-,21-,22+,23-,27-/m1/s1
• InChIKey: JNPYAGCBKTZUTP-GWQOTCSHSA-N
• XLogP: 2.05
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The IUPAC name of (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 99986617) is (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

What is the SMILES notation for (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The canonical SMILES for (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is O=C([C@H]1[C@H]2C(=O)N([C@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3)N1CCOCC1.

What is the InChIKey of (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The InChIKey is JNPYAGCBKTZUTP-GWQOTCSHSA-N. The full InChI is InChI=1S/C27H25ClN6O4/c28-18-6-8-19(9-7-18)34-24(29-30-31-34)23(17-4-2-1-3-5-17)33-16-27-11-10-20(38-27)21(22(27)26(33)36)25(35)32-12-14-37-15-13-32/h1-11,20-23H,12-16H2/t20-,21-,22+,23-,27-/m1/s1.

What are the key properties of (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

(1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 532.99 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 99986617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).