ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate

C16H14N2O3 — CID 70626626

IUPACethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate
SMILESCCOC(=O)c1ccc2ccn3ccc(N)c3c(=O)c2c1
InChIInChI=1S/C16H14N2O3/c1-2-21-16(20)11-4-3-10-5-7-18-8-6-13(17)14(18)15(19)12(10)9-11/h3-9H,2,17H2,1H3
InChIKeyFPZFSQFLQKQGFT-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.21
Rot. Bonds2

About ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate

ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate (PubChem CID 70626626) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate
PubChem CID70626626
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Nameethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate
SMILESCCOC(=O)c1ccc2ccn3ccc(N)c3c(=O)c2c1
InChIInChI=1S/C16H14N2O3/c1-2-21-16(20)11-4-3-10-5-7-18-8-6-13(17)14(18)15(19)12(10)9-11/h3-9H,2,17H2,1H3
InChIKeyFPZFSQFLQKQGFT-UHFFFAOYSA-N
XLogP2.21
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate?
The IUPAC name of ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate (CID 70626626) is ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate.
What is the SMILES notation for ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate?
The canonical SMILES for ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate is CCOC(=O)c1ccc2ccn3ccc(N)c3c(=O)c2c1.
What is the InChIKey of ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate?
The InChIKey is FPZFSQFLQKQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-21-16(20)11-4-3-10-5-7-18-8-6-13(17)14(18)15(19)12(10)9-11/h3-9H,2,17H2,1H3.
What are the key properties of ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate?
ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-11-oxopyrrolo[2,1-b][3]benzazepine-9-carboxylate is sourced from PubChem (CID 70626626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).