tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C29H39FN4O5 — CID 90940748

About tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90940748) has the molecular formula C29H39FN4O5 and a molecular weight of 542.65 g/mol. Its IUPAC name is tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90940748
• Molecular Formula: C29H39FN4O5
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)Nc2ccc(F)cc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C29H39FN4O5/c1-28(2,3)39-27(38)32-22-11-8-6-4-5-7-10-19-18-29(19,26(37)31-21-15-13-20(30)14-16-21)33-24(35)23-12-9-17-34(23)25(22)36/h7,10,13-16,19,22-23H,4-6,8-9,11-12,17-18H2,1-3H3,(H,31,37)(H,32,38)(H,33,35)/t19-,22+,23?,29-/m1/s1
• InChIKey: BSZJXZWAWWUBBX-QBKBWRIGSA-N
• XLogP: 4.04
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90940748) is tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)Nc2ccc(F)cc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BSZJXZWAWWUBBX-QBKBWRIGSA-N. The full InChI is InChI=1S/C29H39FN4O5/c1-28(2,3)39-27(38)32-22-11-8-6-4-5-7-10-19-18-29(19,26(37)31-21-15-13-20(30)14-16-21)33-24(35)23-12-9-17-34(23)25(22)36/h7,10,13-16,19,22-23H,4-6,8-9,11-12,17-18H2,1-3H3,(H,31,37)(H,32,38)(H,33,35)/t19-,22+,23?,29-/m1/s1.

What are the key properties of tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 542.65 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R,6S,14S)-4-[(4-fluorophenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90940748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).