8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

C15H14ClN3O — CID 3069504

IUPAC8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
SMILESCc1c2c(c(Cl)n1C)NC(=O)CN=C2c1ccccc1
InChIInChI=1S/C15H14ClN3O/c1-9-12-13(10-6-4-3-5-7-10)17-8-11(20)18-14(12)15(16)19(9)2/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyGXNQGPHPYBLHAL-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.78
Rot. Bonds1

About 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one (PubChem CID 3069504) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
PubChem CID3069504
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
SMILESCc1c2c(c(Cl)n1C)NC(=O)CN=C2c1ccccc1
InChIInChI=1S/C15H14ClN3O/c1-9-12-13(10-6-4-3-5-7-10)17-8-11(20)18-14(12)15(16)19(9)2/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyGXNQGPHPYBLHAL-UHFFFAOYSA-N
XLogP2.78
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one?
The IUPAC name of 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one (CID 3069504) is 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one.
What is the SMILES notation for 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one?
The canonical SMILES for 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one is Cc1c2c(c(Cl)n1C)NC(=O)CN=C2c1ccccc1.
What is the InChIKey of 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one?
The InChIKey is GXNQGPHPYBLHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-9-12-13(10-6-4-3-5-7-10)17-8-11(20)18-14(12)15(16)19(9)2/h3-7H,8H2,1-2H3,(H,18,20).
What are the key properties of 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one?
8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one has a molecular weight of 287.75 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one is sourced from PubChem (CID 3069504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).