ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate

C43H44N6O6 — CID 157282870

IUPACethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(N)C1.CCOC(=O)C1=Cc2cc(OCc3ccccn3)ccc2N=C(N)C1
InChIInChI=1S/C24H25N3O3.C19H19N3O3/c1-2-30-24(29)20-14-19-13-18(9-10-21(19)26-22(25)15-20)16-5-7-17(8-6-16)23(28)27-11-3-4-12-27;1-2-24-19(23)14-9-13-10-16(6-7-17(13)22-18(20)11-14)25-12-15-5-3-4-8-21-15/h5-10,13-14H,2-4,11-12,15H2,1H3,(H2,25,26);3-10H,2,11-12H2,1H3,(H2,20,22)
InChIKeyAZWINBNGXBYILV-UHFFFAOYSA-N
MW740.86 g/mol
LogP6.93
Rot. Bonds9

About ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate

ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate (PubChem CID 157282870) has the molecular formula C43H44N6O6 and a molecular weight of 740.86 g/mol. Its IUPAC name is ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
PubChem CID157282870
Molecular FormulaC43H44N6O6
Molecular Weight740.86 g/mol
Exact Mass740.33
IUPAC Nameethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(N)C1.CCOC(=O)C1=Cc2cc(OCc3ccccn3)ccc2N=C(N)C1
InChIInChI=1S/C24H25N3O3.C19H19N3O3/c1-2-30-24(29)20-14-19-13-18(9-10-21(19)26-22(25)15-20)16-5-7-17(8-6-16)23(28)27-11-3-4-12-27;1-2-24-19(23)14-9-13-10-16(6-7-17(13)22-18(20)11-14)25-12-15-5-3-4-8-21-15/h5-10,13-14H,2-4,11-12,15H2,1H3,(H2,25,26);3-10H,2,11-12H2,1H3,(H2,20,22)
InChIKeyAZWINBNGXBYILV-UHFFFAOYSA-N
XLogP6.93
TPSA171.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate (CID 157282870) is ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N=C(N)C1.CCOC(=O)C1=Cc2cc(OCc3ccccn3)ccc2N=C(N)C1.
What is the InChIKey of ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate?
The InChIKey is AZWINBNGXBYILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C19H19N3O3/c1-2-30-24(29)20-14-19-13-18(9-10-21(19)26-22(25)15-20)16-5-7-17(8-6-16)23(28)27-11-3-4-12-27;1-2-24-19(23)14-9-13-10-16(6-7-17(13)22-18(20)11-14)25-12-15-5-3-4-8-21-15/h5-10,13-14H,2-4,11-12,15H2,1H3,(H2,25,26);3-10H,2,11-12H2,1H3,(H2,20,22).
What are the key properties of ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate?
ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate has a molecular weight of 740.86 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 157282870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).