6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one

C19H22N4O2 — CID 122561500

IUPAC6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one
SMILESO=C(c1ccc(-c2cncc(=O)[nH]2)cc1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C19H22N4O2/c24-18-12-20-11-17(21-18)14-4-6-15(7-5-14)19(25)23-10-2-9-22-8-1-3-16(22)13-23/h4-7,11-12,16H,1-3,8-10,13H2,(H,21,24)/t16-/m0/s1
InChIKeyRREDNHQSXYBSJY-INIZCTEOSA-N
MW338.41 g/mol
LogP1.75
Rot. Bonds2

About 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one

6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one (PubChem CID 122561500) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one
PubChem CID122561500
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one
SMILESO=C(c1ccc(-c2cncc(=O)[nH]2)cc1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C19H22N4O2/c24-18-12-20-11-17(21-18)14-4-6-15(7-5-14)19(25)23-10-2-9-22-8-1-3-16(22)13-23/h4-7,11-12,16H,1-3,8-10,13H2,(H,21,24)/t16-/m0/s1
InChIKeyRREDNHQSXYBSJY-INIZCTEOSA-N
XLogP1.75
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
CID 63980337
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-hydroxy-3-pyridinyl)methanone
CID 63860883
(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
6-[3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125437684
6-[3-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125439162
6-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-N,N-dimethylpyrazine-2-carboxamide
CID 126448773
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
(4-methylphenyl)-(3-morpholin-4-ylpiperidin-1-yl)methanone
CID 121451758
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one?
The IUPAC name of 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one (CID 122561500) is 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one.
What is the SMILES notation for 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one?
The canonical SMILES for 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one is O=C(c1ccc(-c2cncc(=O)[nH]2)cc1)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one?
The InChIKey is RREDNHQSXYBSJY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18-12-20-11-17(21-18)14-4-6-15(7-5-14)19(25)23-10-2-9-22-8-1-3-16(22)13-23/h4-7,11-12,16H,1-3,8-10,13H2,(H,21,24)/t16-/m0/s1.
What are the key properties of 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one?
6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one has a molecular weight of 338.41 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]phenyl]-1H-pyrazin-2-one is sourced from PubChem (CID 122561500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).