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

C23H21N5OS — CID 73336123

IUPAC2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1ncc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)s1
InChIInChI=1S/C23H21N5OS/c1-14-24-10-21(30-14)18-4-2-3-17-16(18)7-8-28-20(17)9-22(25-11-23(28)29)27-12-19(26-13-27)15-5-6-15/h2-4,9-10,12-13,15H,5-8,11H2,1H3
InChIKeyZZHJIIGEEWQXPG-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.88
Rot. Bonds2

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

2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73336123) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-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-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73336123
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1ncc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)s1
InChIInChI=1S/C23H21N5OS/c1-14-24-10-21(30-14)18-4-2-3-17-16(18)7-8-28-20(17)9-22(25-11-23(28)29)27-12-19(26-13-27)15-5-6-15/h2-4,9-10,12-13,15H,5-8,11H2,1H3
InChIKeyZZHJIIGEEWQXPG-UHFFFAOYSA-N
XLogP3.88
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-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-thiazol-5-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-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73336123) is 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-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-thiazol-5-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-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cc1ncc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)s1.
What is the InChIKey of 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is ZZHJIIGEEWQXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-14-24-10-21(30-14)18-4-2-3-17-16(18)7-8-28-20(17)9-22(25-11-23(28)29)27-12-19(26-13-27)15-5-6-15/h2-4,9-10,12-13,15H,5-8,11H2,1H3.
What are the key properties of 2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-cyclopropylimidazol-1-yl)-9-(2-methyl-1,3-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 415.52 g/mol, XLogP of 3.88, 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-thiazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73336123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).