4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

C12H13N5O2 — CID 102158955

IUPAC4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILESCc1cc2c([nH]1)C(=O)NCC=C2C1N=C(N)NC1=O
InChIInChI=1S/C12H13N5O2/c1-5-4-7-6(8-11(19)17-12(13)16-8)2-3-14-10(18)9(7)15-5/h2,4,8,15H,3H2,1H3,(H,14,18)(H3,13,16,17,19)
InChIKeyTWTYPMLUGILVIO-UHFFFAOYSA-N
MW259.27 g/mol
LogP-0.74
Rot. Bonds1

About 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one (PubChem CID 102158955) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
PubChem CID102158955
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILESCc1cc2c([nH]1)C(=O)NCC=C2C1N=C(N)NC1=O
InChIInChI=1S/C12H13N5O2/c1-5-4-7-6(8-11(19)17-12(13)16-8)2-3-14-10(18)9(7)15-5/h2,4,8,15H,3H2,1H3,(H,14,18)(H3,13,16,17,19)
InChIKeyTWTYPMLUGILVIO-UHFFFAOYSA-N
XLogP-0.74
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one (CID 102158955) is 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one is Cc1cc2c([nH]1)C(=O)NCC=C2C1N=C(N)NC1=O.
What is the InChIKey of 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
The InChIKey is TWTYPMLUGILVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-5-4-7-6(8-11(19)17-12(13)16-8)2-3-14-10(18)9(7)15-5/h2,4,8,15H,3H2,1H3,(H,14,18)(H3,13,16,17,19).
What are the key properties of 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one has a molecular weight of 259.27 g/mol, XLogP of -0.74, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-2-methyl-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 102158955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).