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

C16H18N2O2 — CID 14265736

IUPAC9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
SMILESCc1ccc(C(=O)C2=C3NCCCCN3C(=O)C2)cc1
InChIInChI=1S/C16H18N2O2/c1-11-4-6-12(7-5-11)15(20)13-10-14(19)18-9-3-2-8-17-16(13)18/h4-7,17H,2-3,8-10H2,1H3
InChIKeyHUKXJWOFILBABD-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.01
Rot. Bonds2

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

9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one (PubChem CID 14265736) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one.

Molecular Properties

Compound Name9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
PubChem CID14265736
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
SMILESCc1ccc(C(=O)C2=C3NCCCCN3C(=O)C2)cc1
InChIInChI=1S/C16H18N2O2/c1-11-4-6-12(7-5-11)15(20)13-10-14(19)18-9-3-2-8-17-16(13)18/h4-7,17H,2-3,8-10H2,1H3
InChIKeyHUKXJWOFILBABD-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one with MolForge

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Related Compounds

1-(Azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
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
8-(2,4-dimethylbenzoyl)-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-6-one
CID 14265732
9-Benzoyl-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
CID 14265735
7-(4-Methyl-benzoyl)-1,2,3,6-tetrahydro-pyrrolo[1,2-a]imidazol-5-one
CID 14265739
2-(1,3-Diazepan-2-ylidene)-1-(4-methylphenyl)ethanone
CID 14265718
2-(1,3-Diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 14265720
7-Benzoyl-1,2,3,6-tetrahydropyrrolo[1,2-a]imidazol-5-one
CID 14265737
8-(4-methylbenzoyl)-2,3,6,7-tetrahydroimidazo[1,2-a]pyridin-5(1H)-one
CID 24975773
1-(4-Oxo-4-phenylbutyl)thymine
CID 65561960
4-Amino-3-ethyl-5-(4-methylbenzoyl)-2[1h]-pyrimidone
CID 129707723

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
The IUPAC name of 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one (CID 14265736) is 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one.
What is the SMILES notation for 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
The canonical SMILES for 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one is Cc1ccc(C(=O)C2=C3NCCCCN3C(=O)C2)cc1.
What is the InChIKey of 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
The InChIKey is HUKXJWOFILBABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-4-6-12(7-5-11)15(20)13-10-14(19)18-9-3-2-8-17-16(13)18/h4-7,17H,2-3,8-10H2,1H3.
What are the key properties of 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one?
9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one has a molecular weight of 270.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one is sourced from PubChem (CID 14265736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).