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

C14H23N3O3 — CID 59902604

IUPAC(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
SMILESCN[C@H]1CN(C(C)=O)CC2CCC[C@@H](C(C)=O)N2C1=O
InChIInChI=1S/C14H23N3O3/c1-9(18)13-6-4-5-11-7-16(10(2)19)8-12(15-3)14(20)17(11)13/h11-13,15H,4-8H2,1-3H3/t11?,12-,13-/m0/s1
InChIKeyNQSMBSIIYDHPJZ-SPOOISQMSA-N
MW281.36 g/mol
LogP-0.22
Rot. Bonds2

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

(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one (PubChem CID 59902604) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
PubChem CID59902604
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
SMILESCN[C@H]1CN(C(C)=O)CC2CCC[C@@H](C(C)=O)N2C1=O
InChIInChI=1S/C14H23N3O3/c1-9(18)13-6-4-5-11-7-16(10(2)19)8-12(15-3)14(20)17(11)13/h11-13,15H,4-8H2,1-3H3/t11?,12-,13-/m0/s1
InChIKeyNQSMBSIIYDHPJZ-SPOOISQMSA-N
XLogP-0.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one with MolForge

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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
(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
6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 58849777
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
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 23519419
2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 75020857
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
[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid
CID 166754452
(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
CID 163449564
1-[1-(methylamino)piperidin-2-yl]ethanone
CID 91056798

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (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) is (4S,7S)-2,7-diacetyl-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 (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one is CN[C@H]1CN(C(C)=O)CC2CCC[C@@H](C(C)=O)N2C1=O.
What is the InChIKey of (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
The InChIKey is NQSMBSIIYDHPJZ-SPOOISQMSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(18)13-6-4-5-11-7-16(10(2)19)8-12(15-3)14(20)17(11)13/h11-13,15H,4-8H2,1-3H3/t11?,12-,13-/m0/s1.
What are the key properties of (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one?
(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one has a molecular weight of 281.36 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 (4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 59902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).