2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C22H24N4O2 — CID 86711397

IUPAC2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESC=C(C)c1cccc2c1CCN1C(=O)CN=C(n3cnc([C@@H](C)OC)c3)C=C21
InChIInChI=1S/C22H24N4O2/c1-14(2)16-6-5-7-18-17(16)8-9-26-20(18)10-21(23-11-22(26)27)25-12-19(24-13-25)15(3)28-4/h5-7,10,12-13,15H,1,8-9,11H2,2-4H3/t15-/m1/s1
InChIKeyPIQQUZGHEORYDI-OAHLLOKOSA-N
MW376.46 g/mol
LogP3.31
Rot. Bonds3

About 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 86711397) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID86711397
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESC=C(C)c1cccc2c1CCN1C(=O)CN=C(n3cnc([C@@H](C)OC)c3)C=C21
InChIInChI=1S/C22H24N4O2/c1-14(2)16-6-5-7-18-17(16)8-9-26-20(18)10-21(23-11-22(26)27)25-12-19(24-13-25)15(3)28-4/h5-7,10,12-13,15H,1,8-9,11H2,2-4H3/t15-/m1/s1
InChIKeyPIQQUZGHEORYDI-OAHLLOKOSA-N
XLogP3.31
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 86711397) is 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is C=C(C)c1cccc2c1CCN1C(=O)CN=C(n3cnc([C@@H](C)OC)c3)C=C21.
What is the InChIKey of 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is PIQQUZGHEORYDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)16-6-5-7-18-17(16)8-9-26-20(18)10-21(23-11-22(26)27)25-12-19(24-13-25)15(3)28-4/h5-7,10,12-13,15H,1,8-9,11H2,2-4H3/t15-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 376.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 86711397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).