(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid

C33H31Cl2FN4O4 — CID 138708315

About (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid

(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid (PubChem CID 138708315) has the molecular formula C33H31Cl2FN4O4 and a molecular weight of 637.54 g/mol. Its IUPAC name is (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
• PubChem CID: 138708315
• Molecular Formula: C33H31Cl2FN4O4
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.17
• IUPAC Name: (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
• SMILES: CC(C)=CCN1[C@H]2COc3c4ccc(C(=O)O)cc4nn3C[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C33H31Cl2FN4O4/c1-18(2)12-13-39-27-17-44-30-22-11-10-19(31(41)42)14-26(22)38-40(30)16-24(27)28(23-8-5-9-25(35)29(23)36)33(39,3)32(43)37-21-7-4-6-20(34)15-21/h4-12,14-15,24,27-28H,13,16-17H2,1-3H3,(H,37,43)(H,41,42)/t24-,27+,28+,33-/m1/s1
• InChIKey: NHYMPDNWCBFONP-VFDLRRFOSA-N
• XLogP: 7.02
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid?

The IUPAC name of (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid (CID 138708315) is (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid.

What is the SMILES notation for (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid?

The canonical SMILES for (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid is CC(C)=CCN1[C@H]2COc3c4ccc(C(=O)O)cc4nn3C[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid?

The InChIKey is NHYMPDNWCBFONP-VFDLRRFOSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O4/c1-18(2)12-13-39-27-17-44-30-22-11-10-19(31(41)42)14-26(22)38-40(30)16-24(27)28(23-8-5-9-25(35)29(23)36)33(39,3)32(43)37-21-7-4-6-20(34)15-21/h4-12,14-15,24,27-28H,13,16-17H2,1-3H3,(H,37,43)(H,41,42)/t24-,27+,28+,33-/m1/s1.

What are the key properties of (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid?

(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid has a molecular weight of 637.54 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 138708315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).