1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one

C17H25N3O2 — CID 56865040

IUPAC1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C17H25N3O2/c1-14-5-2-7-17(22)20(14)12-8-16(21)19-11-4-10-18-9-3-6-15(18)13-19/h2,5,7,15H,3-4,6,8-13H2,1H3/t15-/m0/s1
InChIKeyRPIWKGMXUQNINL-HNNXBMFYSA-N
MW303.41 g/mol
LogP1.24
Rot. Bonds3

About 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one

1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one (PubChem CID 56865040) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one
PubChem CID56865040
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C17H25N3O2/c1-14-5-2-7-17(22)20(14)12-8-16(21)19-11-4-10-18-9-3-6-15(18)13-19/h2,5,7,15H,3-4,6,8-13H2,1H3/t15-/m0/s1
InChIKeyRPIWKGMXUQNINL-HNNXBMFYSA-N
XLogP1.24
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one (CID 56865040) is 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCC(=O)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The InChIKey is RPIWKGMXUQNINL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14-5-2-7-17(22)20(14)12-8-16(21)19-11-4-10-18-9-3-6-15(18)13-19/h2,5,7,15H,3-4,6,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one?
1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one has a molecular weight of 303.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 56865040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).