[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate

C32H39FN6O7S — CID 15987097

About [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate

[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate (PubChem CID 15987097) has the molecular formula C32H39FN6O7S and a molecular weight of 670.76 g/mol. Its IUPAC name is [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate
• PubChem CID: 15987097
• Molecular Formula: C32H39FN6O7S
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.26
• IUPAC Name: [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate
• SMILES: Cc1ccn(-c2ccc(F)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCN(C)C(=O)[C@@H]3C2)n1
• InChI: InChI=1S/C32H39FN6O7S/c1-19-12-14-39(36-19)27-11-8-21(33)15-26(27)34-31(43)46-22-16-24-25(17-22)29(41)38(2)13-6-4-3-5-7-20-18-32(20,35-28(24)40)30(42)37-47(44,45)23-9-10-23/h5,7-8,11-12,14-15,20,22-25H,3-4,6,9-10,13,16-18H2,1-2H3,(H,34,43)(H,35,40)(H,37,42)/b7-5+/t20-,22-,24-,25-,32-/m1/s1
• InChIKey: ONNWJFBUNSGFLD-BBPDPYBBSA-N
• XLogP: 2.94
• TPSA: 168.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate?

The IUPAC name of [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate (CID 15987097) is [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate.

What is the SMILES notation for [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate?

The canonical SMILES for [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate is Cc1ccn(-c2ccc(F)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCN(C)C(=O)[C@@H]3C2)n1.

What is the InChIKey of [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate?

The InChIKey is ONNWJFBUNSGFLD-BBPDPYBBSA-N. The full InChI is InChI=1S/C32H39FN6O7S/c1-19-12-14-39(36-19)27-11-8-21(33)15-26(27)34-31(43)46-22-16-24-25(17-22)29(41)38(2)13-6-4-3-5-7-20-18-32(20,35-28(24)40)30(42)37-47(44,45)23-9-10-23/h5,7-8,11-12,14-15,20,22-25H,3-4,6,9-10,13,16-18H2,1-2H3,(H,34,43)(H,35,40)(H,37,42)/b7-5+/t20-,22-,24-,25-,32-/m1/s1.

What are the key properties of [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate?

[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate has a molecular weight of 670.76 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 15987097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).