(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one

C12H21N3O2 — CID 59961015

IUPAC(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
SMILESCN[C@H]1CCCN2CCC[C@@H](C(C)=O)N2C1=O
InChIInChI=1S/C12H21N3O2/c1-9(16)11-6-4-8-14-7-3-5-10(13-2)12(17)15(11)14/h10-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyVTYCULBMIXQQKV-QWRGUYRKSA-N
MW239.32 g/mol
LogP0.17
Rot. Bonds2

About (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one

(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one (PubChem CID 59961015) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one.

Molecular Properties

Compound Name(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
PubChem CID59961015
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
SMILESCN[C@H]1CCCN2CCC[C@@H](C(C)=O)N2C1=O
InChIInChI=1S/C12H21N3O2/c1-9(16)11-6-4-8-14-7-3-5-10(13-2)12(17)15(11)14/h10-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyVTYCULBMIXQQKV-QWRGUYRKSA-N
XLogP0.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-acetyl-11-(methylamino)-1-azatricyclo[6.4.1.04,13]tridecan-12-one
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(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
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3-(methylamino)-1-propan-2-ylazepan-2-one
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7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
The IUPAC name of (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one (CID 59961015) is (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one.
What is the SMILES notation for (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
The canonical SMILES for (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one is CN[C@H]1CCCN2CCC[C@@H](C(C)=O)N2C1=O.
What is the InChIKey of (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
The InChIKey is VTYCULBMIXQQKV-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(16)11-6-4-8-14-7-3-5-10(13-2)12(17)15(11)14/h10-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one has a molecular weight of 239.32 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one is sourced from PubChem (CID 59961015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).