9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one

C15H16N2O2 — CID 14265735

IUPAC9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
SMILESO=C(C1=C2NCCCCN2C(=O)C1)c1ccccc1
InChIInChI=1S/C15H16N2O2/c18-13-10-12(14(19)11-6-2-1-3-7-11)15-16-8-4-5-9-17(13)15/h1-3,6-7,16H,4-5,8-10H2
InChIKeyTYFPSMDPKBYZHF-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.70
Rot. Bonds2

About 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one

9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one (PubChem CID 14265735) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one.

Molecular Properties

Compound Name9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
PubChem CID14265735
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
SMILESO=C(C1=C2NCCCCN2C(=O)C1)c1ccccc1
InChIInChI=1S/C15H16N2O2/c18-13-10-12(14(19)11-6-2-1-3-7-11)15-16-8-4-5-9-17(13)15/h1-3,6-7,16H,4-5,8-10H2
InChIKeyTYFPSMDPKBYZHF-UHFFFAOYSA-N
XLogP1.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-oxo-2-phenyl-1-(piperidin-1-yl)ethyl]acetamide
CID 3092544
N-benzoyl-1-azepanecarboxamide
CID 701197
N-(1-Acetylamino-2-oxo-2-phenyl-ethyl)-acetamide
CID 843399
8-benzoyl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 10331855
9-Benzoyl-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-6-one
CID 13696694
N-(3-oxo-3-phenylpropyl)imidazolidin-2-one
CID 11183562
8-benzoyl-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyridin-5-one
CID 13696695
9-Benzoyl-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-6-one
CID 13696696
8-benzoyl-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-6-one
CID 14265729
9-(4-Methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
CID 14265736
7-(4-Methyl-benzoyl)-1,2,3,6-tetrahydro-pyrrolo[1,2-a]imidazol-5-one
CID 14265739
3-phenacyl-1H-pyrimidine-2,4-dione
CID 10443828

Frequently Asked Questions

What is the IUPAC name of 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
The IUPAC name of 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one (CID 14265735) is 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one.
What is the SMILES notation for 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
The canonical SMILES for 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one is O=C(C1=C2NCCCCN2C(=O)C1)c1ccccc1.
What is the InChIKey of 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
The InChIKey is TYFPSMDPKBYZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-13-10-12(14(19)11-6-2-1-3-7-11)15-16-8-4-5-9-17(13)15/h1-3,6-7,16H,4-5,8-10H2.
What are the key properties of 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one has a molecular weight of 256.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one is sourced from PubChem (CID 14265735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).