2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C22H19N5O2 — CID 73335920

IUPAC2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4ncco4)c3CCN12
InChIInChI=1S/C22H19N5O2/c28-21-11-24-20(26-12-18(25-13-26)14-4-5-14)10-19-16-2-1-3-17(22-23-7-9-29-22)15(16)6-8-27(19)21/h1-3,7,9-10,12-14H,4-6,8,11H2
InChIKeyXRFYMVPMURJIHU-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.10
Rot. Bonds2

About 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335920) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335920
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4ncco4)c3CCN12
InChIInChI=1S/C22H19N5O2/c28-21-11-24-20(26-12-18(25-13-26)14-4-5-14)10-19-16-2-1-3-17(22-23-7-9-29-22)15(16)6-8-27(19)21/h1-3,7,9-10,12-14H,4-6,8,11H2
InChIKeyXRFYMVPMURJIHU-UHFFFAOYSA-N
XLogP3.10
TPSA76.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335920) is 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4ncco4)c3CCN12.
What is the InChIKey of 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is XRFYMVPMURJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c28-21-11-24-20(26-12-18(25-13-26)14-4-5-14)10-19-16-2-1-3-17(22-23-7-9-29-22)15(16)6-8-27(19)21/h1-3,7,9-10,12-14H,4-6,8,11H2.
What are the key properties of 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 385.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).