methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate

C20H14N4O4 — CID 168547700

IUPACmethyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C20H14N4O4/c1-27-20(26)18-17(22)11(9-21)10-24(18)12-6-7-15-13(8-12)19(25)23-14-4-2-3-5-16(14)28-15/h2-8,10H,22H2,1H3,(H,23,25)
InChIKeyFAIHEPFBBGFWOA-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.08
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate (PubChem CID 168547700) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
PubChem CID168547700
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Namemethyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C20H14N4O4/c1-27-20(26)18-17(22)11(9-21)10-24(18)12-6-7-15-13(8-12)19(25)23-14-4-2-3-5-16(14)28-15/h2-8,10H,22H2,1H3,(H,23,25)
InChIKeyFAIHEPFBBGFWOA-UHFFFAOYSA-N
XLogP3.08
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate
CID 168546335
methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-6-yl)pyrrole-2-carboxylate
CID 168550424
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
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
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate (CID 168547700) is methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)C(=O)Nc1ccccc1O2.
What is the InChIKey of methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate?
The InChIKey is FAIHEPFBBGFWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-27-20(26)18-17(22)11(9-21)10-24(18)12-6-7-15-13(8-12)19(25)23-14-4-2-3-5-16(14)28-15/h2-8,10H,22H2,1H3,(H,23,25).
What are the key properties of methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).