[(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane

C68H74F2N4O14 — CID 158436612

About [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane

[(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane (PubChem CID 158436612) has the molecular formula C68H74F2N4O14 and a molecular weight of 1209.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane
• PubChem CID: 158436612
• Molecular Formula: C68H74F2N4O14
• Molecular Weight: 1209.35 g/mol
• Exact Mass: 1208.52
• IUPAC Name: [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane
• SMILES: C.C.C.C.C=CCN(C(=O)c1ccccc1)C(=O)N(CC=C)C1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.O=C(OC[C@H]1O[C@@H](N2CC=CCN(C(=O)c3ccccc3)C2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H31FN2O7.C31H27FN2O7.4CH4/c1-3-20-35(29(37)23-14-8-5-9-15-23)33(40)36(21-4-2)30-27(34)28(43-32(39)25-18-12-7-13-19-25)26(42-30)22-41-31(38)24-16-10-6-11-17-24;32-25-26(41-30(37)23-16-8-3-9-17-23)24(20-39-29(36)22-14-6-2-7-15-22)40-28(25)34-19-11-10-18-33(31(34)38)27(35)21-12-4-1-5-13-21;;;;/h3-19,26-28,30H,1-2,20-22H2;1-17,24-26,28H,18-20H2;4*1H4/t26-,27+,28-,30?;24-,25+,26-,28-;;;;/m11..../s1
• InChIKey: HCHOCJYPQFUQOI-GPTPQBAXSA-N
• XLogP: 11.88
• TPSA: 204.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.35
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane?

The IUPAC name of [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane (CID 158436612) is [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane?

The canonical SMILES for [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane is C.C.C.C.C=CCN(C(=O)c1ccccc1)C(=O)N(CC=C)C1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.O=C(OC[C@H]1O[C@@H](N2CC=CCN(C(=O)c3ccccc3)C2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane?

The InChIKey is HCHOCJYPQFUQOI-GPTPQBAXSA-N. The full InChI is InChI=1S/C33H31FN2O7.C31H27FN2O7.4CH4/c1-3-20-35(29(37)23-14-8-5-9-15-23)33(40)36(21-4-2)30-27(34)28(43-32(39)25-18-12-7-13-19-25)26(42-30)22-41-31(38)24-16-10-6-11-17-24;32-25-26(41-30(37)23-16-8-3-9-17-23)24(20-39-29(36)22-14-6-2-7-15-22)40-28(25)34-19-11-10-18-33(31(34)38)27(35)21-12-4-1-5-13-21;;;;/h3-19,26-28,30H,1-2,20-22H2;1-17,24-26,28H,18-20H2;4*1H4/t26-,27+,28-,30?;24-,25+,26-,28-;;;;/m11..../s1.

What are the key properties of [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane?

[(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane has a molecular weight of 1209.35 g/mol, XLogP of 11.88, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane is sourced from PubChem (CID 158436612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).