(2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

C18H23N3O2 — CID 99931678

IUPAC(2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
SMILESCCOc1ccc2nc(CN3CCC(=O)NC[C@H]3C)ccc2c1
InChIInChI=1S/C18H23N3O2/c1-3-23-16-6-7-17-14(10-16)4-5-15(20-17)12-21-9-8-18(22)19-11-13(21)2/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,19,22)/t13-/m1/s1
InChIKeyZFRMYLYXZKEEEZ-CYBMUJFWSA-N
MW313.40 g/mol
LogP2.34
Rot. Bonds4

About (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

(2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 99931678) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
PubChem CID99931678
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
SMILESCCOc1ccc2nc(CN3CCC(=O)NC[C@H]3C)ccc2c1
InChIInChI=1S/C18H23N3O2/c1-3-23-16-6-7-17-14(10-16)4-5-15(20-17)12-21-9-8-18(22)19-11-13(21)2/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,19,22)/t13-/m1/s1
InChIKeyZFRMYLYXZKEEEZ-CYBMUJFWSA-N
XLogP2.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one (CID 99931678) is (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one is CCOc1ccc2nc(CN3CCC(=O)NC[C@H]3C)ccc2c1.
What is the InChIKey of (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is ZFRMYLYXZKEEEZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-16-6-7-17-14(10-16)4-5-15(20-17)12-21-9-8-18(22)19-11-13(21)2/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,19,22)/t13-/m1/s1.
What are the key properties of (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
(2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 313.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 99931678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).