(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate

C18H19N3O5 — CID 126685980

IUPAC(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1c(O)c2c([nH]c1=O)-c1ccc(N3CCCC3)cc1NCC2
InChIInChI=1S/C18H19N3O5/c22-15-12-5-6-19-13-9-10(21-7-1-2-8-21)3-4-11(13)14(12)20-17(23)16(15)26-18(24)25/h3-4,9,19H,1-2,5-8H2,(H,24,25)(H2,20,22,23)
InChIKeyIANUCPPCMDITJU-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.37
Rot. Bonds2

About (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate

(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate (PubChem CID 126685980) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
PubChem CID126685980
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1c(O)c2c([nH]c1=O)-c1ccc(N3CCCC3)cc1NCC2
InChIInChI=1S/C18H19N3O5/c22-15-12-5-6-19-13-9-10(21-7-1-2-8-21)3-4-11(13)14(12)20-17(23)16(15)26-18(24)25/h3-4,9,19H,1-2,5-8H2,(H,24,25)(H2,20,22,23)
InChIKeyIANUCPPCMDITJU-UHFFFAOYSA-N
XLogP2.37
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
The IUPAC name of (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate (CID 126685980) is (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate.
What is the SMILES notation for (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
The canonical SMILES for (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate is O=C(O)Oc1c(O)c2c([nH]c1=O)-c1ccc(N3CCCC3)cc1NCC2.
What is the InChIKey of (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
The InChIKey is IANUCPPCMDITJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-15-12-5-6-19-13-9-10(21-7-1-2-8-21)3-4-11(13)14(12)20-17(23)16(15)26-18(24)25/h3-4,9,19H,1-2,5-8H2,(H,24,25)(H2,20,22,23).
What are the key properties of (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate has a molecular weight of 357.37 g/mol, XLogP of 2.37, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate is sourced from PubChem (CID 126685980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).