2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C60H75ClF2N8O16 — CID 160827968

About 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 160827968) has the molecular formula C60H75ClF2N8O16 and a molecular weight of 1237.75 g/mol. Its IUPAC name is 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 160827968
• Molecular Formula: C60H75ClF2N8O16
• Molecular Weight: 1237.75 g/mol
• Exact Mass: 1236.50
• IUPAC Name: 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(F)ccc4o3)CN2C1=O.Fc1ccc2oc(Cl)nc2c1
• InChI: InChI=1S/C30H37FN4O8.C23H35N3O7.C7H3ClFNO/c1-29(2,3)43-27(40)32-20-10-8-6-4-5-7-9-17-15-30(17,26(38)39)34-24(36)22-14-19(16-35(22)25(20)37)41-28-33-21-13-18(31)11-12-23(21)42-28;1-22(2,3)33-21(32)24-16-10-8-6-4-5-7-9-14-12-23(14,20(30)31)25-18(28)17-11-15(27)13-26(17)19(16)29;8-7-10-5-3-4(9)1-2-6(5)11-7/h7,9,11-13,17,19-20,22H,4-6,8,10,14-16H2,1-3H3,(H,32,40)(H,34,36)(H,38,39);7,9,14-17,27H,4-6,8,10-13H2,1-3H3,(H,24,32)(H,25,28)(H,30,31);1-3H/b2*9-7-;/t17-,19-,20+,22+,30-;14-,15-,16+,17+,23-;/m11./s1
• InChIKey: SGKUVGAOXYNANB-CQVZXFEVSA-N
• XLogP: 7.63
• TPSA: 331.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.75
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 160827968) is 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(F)ccc4o3)CN2C1=O.Fc1ccc2oc(Cl)nc2c1.

What is the InChIKey of 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SGKUVGAOXYNANB-CQVZXFEVSA-N. The full InChI is InChI=1S/C30H37FN4O8.C23H35N3O7.C7H3ClFNO/c1-29(2,3)43-27(40)32-20-10-8-6-4-5-7-9-17-15-30(17,26(38)39)34-24(36)22-14-19(16-35(22)25(20)37)41-28-33-21-13-18(31)11-12-23(21)42-28;1-22(2,3)33-21(32)24-16-10-8-6-4-5-7-9-14-12-23(14,20(30)31)25-18(28)17-11-15(27)13-26(17)19(16)29;8-7-10-5-3-4(9)1-2-6(5)11-7/h7,9,11-13,17,19-20,22H,4-6,8,10,14-16H2,1-3H3,(H,32,40)(H,34,36)(H,38,39);7,9,14-17,27H,4-6,8,10-13H2,1-3H3,(H,24,32)(H,25,28)(H,30,31);1-3H/b2*9-7-;/t17-,19-,20+,22+,30-;14-,15-,16+,17+,23-;/m11./s1.

What are the key properties of 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 1237.75 g/mol, XLogP of 7.63, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 160827968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).