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

IUPACmethyl 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
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)COCC5)c3F)cc12
InChIInChI=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
InChIKeyCDEWFODZYYIPLX-UHFFFAOYSA-N
MW587.66 g/mol
LogP6.76
Rot. Bonds8

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 Namemethyl 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 CID146634400
Molecular FormulaC35H30FN5O3
Molecular Weight587.66 g/mol
Exact Mass587.23
IUPAC Namemethyl 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
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)COCC5)c3F)cc12
InChIInChI=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
InChIKeyCDEWFODZYYIPLX-UHFFFAOYSA-N
XLogP6.76
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 ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).