ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate

C28H33Cl2FN4O3 — CID 143190079

About ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 143190079) has the molecular formula C28H33Cl2FN4O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 143190079
• Molecular Formula: C28H33Cl2FN4O3
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(CC2C=C(c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)C=NCC2)CC1
• InChI: InChI=1S/C28H33Cl2FN4O3/c1-3-37-28(36)35-10-7-18(8-11-35)12-19-6-9-33-15-20(13-19)21-14-24(27(32)34-16-21)38-17(2)25-22(29)4-5-23(31)26(25)30/h4-5,13-19H,3,6-12H2,1-2H3,(H2,32,34)
• InChIKey: JAXQPBOFTGCRDP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 90.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate (CID 143190079) is ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CC2C=C(c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)C=NCC2)CC1.

What is the InChIKey of ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is JAXQPBOFTGCRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O3/c1-3-37-28(36)35-10-7-18(8-11-35)12-19-6-9-33-15-20(13-19)21-14-24(27(32)34-16-21)38-17(2)25-22(29)4-5-23(31)26(25)30/h4-5,13-19H,3,6-12H2,1-2H3,(H2,32,34).

What are the key properties of ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate?

ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 563.50 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3,4-dihydro-2H-azepin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 143190079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).