(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one

C11H19N3O2 — CID 163449564

IUPAC(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
SMILESCN[C@H]1CCCN2CCC(C(C)=O)N2C1=O
InChIInChI=1S/C11H19N3O2/c1-8(15)10-5-7-13-6-3-4-9(12-2)11(16)14(10)13/h9-10,12H,3-7H2,1-2H3/t9-,10?/m0/s1
InChIKeyBFLQERPBXGSABW-RGURZIINSA-N
MW225.29 g/mol
LogP-0.22
Rot. Bonds2

About (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one

(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one (PubChem CID 163449564) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one.

Molecular Properties

Compound Name(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
PubChem CID163449564
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
SMILESCN[C@H]1CCCN2CCC(C(C)=O)N2C1=O
InChIInChI=1S/C11H19N3O2/c1-8(15)10-5-7-13-6-3-4-9(12-2)11(16)14(10)13/h9-10,12H,3-7H2,1-2H3/t9-,10?/m0/s1
InChIKeyBFLQERPBXGSABW-RGURZIINSA-N
XLogP-0.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
3-acetyl-6-(methylamino)-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-5-one;3-acetyl-6-(methylamino)-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-5,8-dione
CID 158921445
6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 58849777
(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one
CID 145080400
4-acetyl-7-(methylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]thiazin-6-one
CID 58849882
(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
CID 145080399
8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
CID 144912412
3-(methylamino)-1-(4-methylpiperazin-1-yl)piperidin-2-one
CID 83024236
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964
2-acetyl-11-(methylamino)-1-azatricyclo[6.4.1.04,13]tridecan-12-one
CID 58850001
3-(methylamino)-1-propan-2-ylazepan-2-one
CID 22984869

Frequently Asked Questions

What is the IUPAC name of (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one?
The IUPAC name of (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one (CID 163449564) is (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one.
What is the SMILES notation for (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one?
The canonical SMILES for (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one is CN[C@H]1CCCN2CCC(C(C)=O)N2C1=O.
What is the InChIKey of (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one?
The InChIKey is BFLQERPBXGSABW-RGURZIINSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(15)10-5-7-13-6-3-4-9(12-2)11(16)14(10)13/h9-10,12H,3-7H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one?
(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one has a molecular weight of 225.29 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one is sourced from PubChem (CID 163449564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).