1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione

C20H28N2O2 — CID 95157083

IUPAC1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCCN3CCC[C@@H]3C2)cc1
InChIInChI=1S/C20H28N2O2/c1-2-16-6-8-17(9-7-16)19(23)10-11-20(24)22-14-4-13-21-12-3-5-18(21)15-22/h6-9,18H,2-5,10-15H2,1H3/t18-/m1/s1
InChIKeyGNNXFVUPYOYUTE-GOSISDBHSA-N
MW328.46 g/mol
LogP2.91
Rot. Bonds5

About 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione

1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione (PubChem CID 95157083) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
PubChem CID95157083
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCCN3CCC[C@@H]3C2)cc1
InChIInChI=1S/C20H28N2O2/c1-2-16-6-8-17(9-7-16)19(23)10-11-20(24)22-14-4-13-21-12-3-5-18(21)15-22/h6-9,18H,2-5,10-15H2,1H3/t18-/m1/s1
InChIKeyGNNXFVUPYOYUTE-GOSISDBHSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
1-(4-ethylphenyl)-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55517872
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 110890167
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450

Frequently Asked Questions

What is the IUPAC name of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione (CID 95157083) is 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione is CCc1ccc(C(=O)CCC(=O)N2CCCN3CCC[C@@H]3C2)cc1.
What is the InChIKey of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione?
The InChIKey is GNNXFVUPYOYUTE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-16-6-8-17(9-7-16)19(23)10-11-20(24)22-14-4-13-21-12-3-5-18(21)15-22/h6-9,18H,2-5,10-15H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione?
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione has a molecular weight of 328.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione is sourced from PubChem (CID 95157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).