N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide

C39H55FN6O8 — CID 77144789

About N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide

N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 77144789) has the molecular formula C39H55FN6O8 and a molecular weight of 754.90 g/mol. Its IUPAC name is N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

• Compound Name: N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide
• PubChem CID: 77144789
• Molecular Formula: C39H55FN6O8
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.41
• IUPAC Name: N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide
• SMILES: CCCCC=CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1COC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC)(CC)N(C)C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C39H55FN6O8/c1-6-9-10-11-19-32(47)42-28(23-26-15-12-16-27(40)22-26)33(48)43-29-24-54-37(52)31-18-14-21-46(31)34(49)25(4)41-38(53)39(7-2,8-3)44(5)36(51)30-17-13-20-45(30)35(29)50/h11-12,15-16,19,22,25,28-31H,6-10,13-14,17-18,20-21,23-24H2,1-5H3,(H,41,53)(H,42,47)(H,43,48)
• InChIKey: PQADNAYFFPZDAA-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.90
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

The IUPAC name of N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide (CID 77144789) is N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide.

What is the SMILES notation for N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

The canonical SMILES for N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide is CCCCC=CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1COC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC)(CC)N(C)C(=O)C2CCCN2C1=O.

What is the InChIKey of N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

The InChIKey is PQADNAYFFPZDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55FN6O8/c1-6-9-10-11-19-32(47)42-28(23-26-15-12-16-27(40)22-26)33(48)43-29-24-54-37(52)31-18-14-21-46(31)34(49)25(4)41-38(53)39(7-2,8-3)44(5)36(51)30-17-13-20-45(30)35(29)50/h11-12,15-16,19,22,25,28-31H,6-10,13-14,17-18,20-21,23-24H2,1-5H3,(H,41,53)(H,42,47)(H,43,48).

What are the key properties of N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 754.90 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(16,16-diethyl-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 77144789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).