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

C19H21N3O5 — CID 126686073

IUPAC(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
SMILESCN1CCc2c([nH]c(=O)c(OC(=O)O)c2O)-c2ccc(N3CCCC3)cc21
InChIInChI=1S/C19H21N3O5/c1-21-9-6-13-15(20-18(24)17(16(13)23)27-19(25)26)12-5-4-11(10-14(12)21)22-7-2-3-8-22/h4-5,10H,2-3,6-9H2,1H3,(H,25,26)(H2,20,23,24)
InChIKeyWRDSKDZIUHPWJE-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.40
Rot. Bonds2

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

(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate (PubChem CID 126686073) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
PubChem CID126686073
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
SMILESCN1CCc2c([nH]c(=O)c(OC(=O)O)c2O)-c2ccc(N3CCCC3)cc21
InChIInChI=1S/C19H21N3O5/c1-21-9-6-13-15(20-18(24)17(16(13)23)27-19(25)26)12-5-4-11(10-14(12)21)22-7-2-3-8-22/h4-5,10H,2-3,6-9H2,1H3,(H,25,26)(H2,20,23,24)
InChIKeyWRDSKDZIUHPWJE-UHFFFAOYSA-N
XLogP2.40
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
The IUPAC name of (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate (CID 126686073) is (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate.
What is the SMILES notation for (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
The canonical SMILES for (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate is CN1CCc2c([nH]c(=O)c(OC(=O)O)c2O)-c2ccc(N3CCCC3)cc21.
What is the InChIKey of (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
The InChIKey is WRDSKDZIUHPWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-21-9-6-13-15(20-18(24)17(16(13)23)27-19(25)26)12-5-4-11(10-14(12)21)22-7-2-3-8-22/h4-5,10H,2-3,6-9H2,1H3,(H,25,26)(H2,20,23,24).
What are the key properties of (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate?
(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate has a molecular weight of 371.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate is sourced from PubChem (CID 126686073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).