methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C27H23FN6O4 — CID 159580084

About methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159580084) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159580084
• Molecular Formula: C27H23FN6O4
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.18
• IUPAC Name: methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(Cc2ccn(C)n2)c2[nH]c(-c3ccc(C(=O)c4cn5c(n4)COCC5)cc3F)cc12
• InChI: InChI=1S/C27H23FN6O4/c1-33-6-5-16(32-33)10-22-25-18(19(12-29-22)27(36)37-2)11-21(31-25)17-4-3-15(9-20(17)28)26(35)23-13-34-7-8-38-14-24(34)30-23/h3-6,9,11-13,31H,7-8,10,14H2,1-2H3
• InChIKey: MIJWAQYIGJXOLR-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 159580084) is methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

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

The canonical SMILES for methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(Cc2ccn(C)n2)c2[nH]c(-c3ccc(C(=O)c4cn5c(n4)COCC5)cc3F)cc12.

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

The InChIKey is MIJWAQYIGJXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O4/c1-33-6-5-16(32-33)10-22-25-18(19(12-29-22)27(36)37-2)11-21(31-25)17-4-3-15(9-20(17)28)26(35)23-13-34-7-8-38-14-24(34)30-23/h3-6,9,11-13,31H,7-8,10,14H2,1-2H3.

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

methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 514.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159580084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).