Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C₃₅H₃₀FN₅O₃ — CID 146634400

About Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634400) has the molecular formula C₃₅H₃₀FN₅O₃ and a molecular weight of 587.66 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 146634400
• Molecular Formula: C₃₅H₃₀FN₅O₃
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.23
• IUPAC Name: methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)COCC5)c3F)cc12
• InChI: InChI=1S/C35H30FN5O3/c1-43-35(42)28-18-37-34(41(19-23-9-4-2-5-10-23)20-24-11-6-3-7-12-24)33-27(28)17-29(39-33)25-13-8-14-26(32(25)36)30-21-40-15-16-44-22-31(40)38-30/h2-14,17-18,21,39H,15-16,19-20,22H2,1H3
• InChIKey: CDEWFODZYYIPLX-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634400) is methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)COCC5)c3F)cc12.

What is the InChIKey of Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is CDEWFODZYYIPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3/c1-43-35(42)28-18-37-34(41(19-23-9-4-2-5-10-23)20-24-11-6-3-7-12-24)33-27(28)17-29(39-33)25-13-8-14-26(32(25)36)30-21-40-15-16-44-22-31(40)38-30/h2-14,17-18,21,39H,15-16,19-20,22H2,1H3.

What are the key properties of Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 587.66 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 7-(dibenzylamino)-2-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146634400 — identifiers, structure, computed properties (public domain)

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