methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C37H34FN5O3 — CID 146634938

IUPACmethyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[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)C(C)(C)OCC5)c3F)cc12
InChIInChI=1S/C37H34FN5O3/c1-37(2)36-41-31(23-42(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(44)45-3)20-39-34(33(28)40-30)43(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25/h4-16,19-20,23,40H,17-18,21-22H2,1-3H3
InChIKeyBJMOHWMUOBVKNS-UHFFFAOYSA-N
MW615.71 g/mol
LogP7.49
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634938) has the molecular formula C37H34FN5O3 and a molecular weight of 615.71 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[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-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634938
Molecular FormulaC37H34FN5O3
Molecular Weight615.71 g/mol
Exact Mass615.26
IUPAC Namemethyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[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)C(C)(C)OCC5)c3F)cc12
InChIInChI=1S/C37H34FN5O3/c1-37(2)36-41-31(23-42(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(44)45-3)20-39-34(33(28)40-30)43(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25/h4-16,19-20,23,40H,17-18,21-22H2,1-3H3
InChIKeyBJMOHWMUOBVKNS-UHFFFAOYSA-N
XLogP7.49
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[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-(8,8-dimethyl-5,6-dihydroimidazo[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-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634938) is methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[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-(8,8-dimethyl-5,6-dihydroimidazo[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-(8,8-dimethyl-5,6-dihydroimidazo[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)C(C)(C)OCC5)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is BJMOHWMUOBVKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O3/c1-37(2)36-41-31(23-42(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(44)45-3)20-39-34(33(28)40-30)43(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25/h4-16,19-20,23,40H,17-18,21-22H2,1-3H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 615.71 g/mol, XLogP of 7.49, 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-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).