methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate

C20H15N3O4 — CID 168547548

IUPACmethyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)COc1ccccc1O2
InChIInChI=1S/C20H15N3O4/c1-25-20(24)19-18(22)13(9-21)10-23(19)14-6-7-15-12(8-14)11-26-16-4-2-3-5-17(16)27-15/h2-8,10H,11,22H2,1H3
InChIKeyDHRCEIOHSWRVCJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.40
Rot. Bonds2

About methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168547548) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
PubChem CID168547548
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Namemethyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)COc1ccccc1O2
InChIInChI=1S/C20H15N3O4/c1-25-20(24)19-18(22)13(9-21)10-23(19)14-6-7-15-12(8-14)11-26-16-4-2-3-5-17(16)27-15/h2-8,10H,11,22H2,1H3
InChIKeyDHRCEIOHSWRVCJ-UHFFFAOYSA-N
XLogP3.40
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
CID 168547700
methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168547814
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-6-yl)pyrrole-2-carboxylate
CID 168550424
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate
CID 168548366
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate (CID 168547548) is methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)COc1ccccc1O2.
What is the InChIKey of methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is DHRCEIOHSWRVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-25-20(24)19-18(22)13(9-21)10-23(19)14-6-7-15-12(8-14)11-26-16-4-2-3-5-17(16)27-15/h2-8,10H,11,22H2,1H3.
What are the key properties of methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).