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

C35H30FN5O3 — CID 146635255

IUPACmethyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)OCCC5)c3F)cc12
InChIInChI=1S/C35H30FN5O3/c1-43-34(42)28-19-37-33(41(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24)32-27(28)18-29(38-32)25-14-8-15-26(31(25)36)30-22-40-16-9-17-44-35(40)39-30/h2-8,10-15,18-19,22,38H,9,16-17,20-21H2,1H3
InChIKeyRZTUBPYIDZZVFZ-UHFFFAOYSA-N
MW587.66 g/mol
LogP7.01
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635255) has the molecular formula C35H30FN5O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635255
Molecular FormulaC35H30FN5O3
Molecular Weight587.66 g/mol
Exact Mass587.23
IUPAC Namemethyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)OCCC5)c3F)cc12
InChIInChI=1S/C35H30FN5O3/c1-43-34(42)28-19-37-33(41(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24)32-27(28)18-29(38-32)25-14-8-15-26(31(25)36)30-22-40-16-9-17-44-35(40)39-30/h2-8,10-15,18-19,22,38H,9,16-17,20-21H2,1H3
InChIKeyRZTUBPYIDZZVFZ-UHFFFAOYSA-N
XLogP7.01
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635255) is methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]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)OCCC5)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is RZTUBPYIDZZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3/c1-43-34(42)28-19-37-33(41(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24)32-27(28)18-29(38-32)25-14-8-15-26(31(25)36)30-22-40-16-9-17-44-35(40)39-30/h2-8,10-15,18-19,22,38H,9,16-17,20-21H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 587.66 g/mol, XLogP of 7.01, 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-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).