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

C23H21N5O2 — CID 86711388

IUPAC2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1nc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)co1
InChIInChI=1S/C23H21N5O2/c1-14-26-20(12-30-14)17-3-2-4-18-16(17)7-8-28-21(18)9-22(24-10-23(28)29)27-11-19(25-13-27)15-5-6-15/h2-4,9,11-13,15H,5-8,10H2,1H3
InChIKeyZLLYNADCJVLIKL-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.41
Rot. Bonds2

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

2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 86711388) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID86711388
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1nc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)co1
InChIInChI=1S/C23H21N5O2/c1-14-26-20(12-30-14)17-3-2-4-18-16(17)7-8-28-21(18)9-22(24-10-23(28)29)27-11-19(25-13-27)15-5-6-15/h2-4,9,11-13,15H,5-8,10H2,1H3
InChIKeyZLLYNADCJVLIKL-UHFFFAOYSA-N
XLogP3.41
TPSA76.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-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-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 86711388) is 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cc1nc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)co1.
What is the InChIKey of 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is ZLLYNADCJVLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-14-26-20(12-30-14)17-3-2-4-18-16(17)7-8-28-21(18)9-22(24-10-23(28)29)27-11-19(25-13-27)15-5-6-15/h2-4,9,11-13,15H,5-8,10H2,1H3.
What are the key properties of 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 399.45 g/mol, XLogP of 3.41, 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-(2-methyl-1,3-oxazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 86711388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).