ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate

C34H37ClFN5O5 — CID 46370896

About ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 46370896) has the molecular formula C34H37ClFN5O5 and a molecular weight of 650.15 g/mol. Its IUPAC name is ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 46370896
• Molecular Formula: C34H37ClFN5O5
• Molecular Weight: 650.15 g/mol
• Exact Mass: 649.25
• IUPAC Name: ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)Cc3c(F)cccc3Cl)c2)CC1
• InChI: InChI=1S/C34H37ClFN5O5/c1-2-46-34(45)39-13-11-24(12-14-39)37-33(44)22-9-10-30(28(16-22)38-31(42)17-25-26(35)5-3-6-27(25)36)40-18-21-15-23(20-40)29-7-4-8-32(43)41(29)19-21/h3-10,16,21,23-24H,2,11-15,17-20H2,1H3,(H,37,44)(H,38,42)
• InChIKey: JNQSPLCHVLUBCV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.15
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate (CID 46370896) is ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)Cc3c(F)cccc3Cl)c2)CC1.

What is the InChIKey of ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate?

The InChIKey is JNQSPLCHVLUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN5O5/c1-2-46-34(45)39-13-11-24(12-14-39)37-33(44)22-9-10-30(28(16-22)38-31(42)17-25-26(35)5-3-6-27(25)36)40-18-21-15-23(20-40)29-7-4-8-32(43)41(29)19-21/h3-10,16,21,23-24H,2,11-15,17-20H2,1H3,(H,37,44)(H,38,42).

What are the key properties of ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate?

ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 650.15 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46370896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).