methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate

C23H22FN5O3S — CID 50805297

IUPACmethyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIInChI=1S/C23H22FN5O3S/c1-32-22(30)20-16(7-13-33-20)26-23(31)28-9-3-8-27(11-12-28)21-19-4-2-10-29(19)18-6-5-15(24)14-17(18)25-21/h2,4-7,10,13-14H,3,8-9,11-12H2,1H3,(H,26,31)
InChIKeyKXWUQDIQSJQLIY-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.22
Rot. Bonds3

About methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 50805297) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID50805297
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Namemethyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIInChI=1S/C23H22FN5O3S/c1-32-22(30)20-16(7-13-33-20)26-23(31)28-9-3-8-27(11-12-28)21-19-4-2-10-29(19)18-6-5-15(24)14-17(18)25-21/h2,4-7,10,13-14H,3,8-9,11-12H2,1H3,(H,26,31)
InChIKeyKXWUQDIQSJQLIY-UHFFFAOYSA-N
XLogP4.22
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate (CID 50805297) is methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCCN(c2nc3cc(F)ccc3n3cccc23)CC1.
What is the InChIKey of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is KXWUQDIQSJQLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-32-22(30)20-16(7-13-33-20)26-23(31)28-9-3-8-27(11-12-28)21-19-4-2-10-29(19)18-6-5-15(24)14-17(18)25-21/h2,4-7,10,13-14H,3,8-9,11-12H2,1H3,(H,26,31).
What are the key properties of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 50805297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).