(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one

C15H25N3O4 — CID 59960935

IUPAC(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
SMILESCNC1CN(C(=O)COC)C[C@H]2CCC[C@@H](C(C)=O)N2C1=O
InChIInChI=1S/C15H25N3O4/c1-10(19)13-6-4-5-11-7-17(14(20)9-22-3)8-12(16-2)15(21)18(11)13/h11-13,16H,4-9H2,1-3H3/t11-,12?,13+/m1/s1
InChIKeyKXXWUGJPYPNVTD-YPHAAILGSA-N
MW311.38 g/mol
LogP-0.60
Rot. Bonds4

About (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one

(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one (PubChem CID 59960935) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
PubChem CID59960935
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
SMILESCNC1CN(C(=O)COC)C[C@H]2CCC[C@@H](C(C)=O)N2C1=O
InChIInChI=1S/C15H25N3O4/c1-10(19)13-6-4-5-11-7-17(14(20)9-22-3)8-12(16-2)15(21)18(11)13/h11-13,16H,4-9H2,1-3H3/t11-,12?,13+/m1/s1
InChIKeyKXXWUGJPYPNVTD-YPHAAILGSA-N
XLogP-0.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 22954592
(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 59902604
6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 58849777
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
2-acetyl-11-(methylamino)-1-azatricyclo[6.4.1.04,13]tridecan-12-one
CID 58850001
4-acetyl-7-(methylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]thiazin-6-one
CID 58849882
1-[3-(4-tert-butylphenyl)azetidin-1-yl]-2-methoxyethanone
CID 69029834
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
2-methoxy-1-[3-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 114498163
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58565970
4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one
CID 143089459
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525

Frequently Asked Questions

What is the IUPAC name of (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one (CID 59960935) is (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one is CNC1CN(C(=O)COC)C[C@H]2CCC[C@@H](C(C)=O)N2C1=O.
What is the InChIKey of (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
The InChIKey is KXXWUGJPYPNVTD-YPHAAILGSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-10(19)13-6-4-5-11-7-17(14(20)9-22-3)8-12(16-2)15(21)18(11)13/h11-13,16H,4-9H2,1-3H3/t11-,12?,13+/m1/s1.
What are the key properties of (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one has a molecular weight of 311.38 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 59960935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).