4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid

C11H18N2O4 — CID 23519419

IUPAC4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
SMILESCNC1CCOC2CCCC(C(=O)O)N2C1=O
InChIInChI=1S/C11H18N2O4/c1-12-7-5-6-17-9-4-2-3-8(11(15)16)13(9)10(7)14/h7-9,12H,2-6H2,1H3,(H,15,16)
InChIKeyMKMOBXAOBXPAQW-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.21
Rot. Bonds2

About 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid

4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid (PubChem CID 23519419) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid.

Molecular Properties

Compound Name4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
PubChem CID23519419
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
SMILESCNC1CCOC2CCCC(C(=O)O)N2C1=O
InChIInChI=1S/C11H18N2O4/c1-12-7-5-6-17-9-4-2-3-8(11(15)16)13(9)10(7)14/h7-9,12H,2-6H2,1H3,(H,15,16)
InChIKeyMKMOBXAOBXPAQW-UHFFFAOYSA-N
XLogP-0.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid with MolForge

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Related Compounds

6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 58849777
(4S,7R,9aS)-4-[[2-(methylamino)acetyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 90201993
2-acetyl-11-(methylamino)-1-azatricyclo[6.4.1.04,13]tridecan-12-one
CID 58850001
3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid
CID 45089536
methyl (4S,7S,9aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxylate
CID 15296200
(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
(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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide
CID 90201939
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
(4S,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid?
The IUPAC name of 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid (CID 23519419) is 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid.
What is the SMILES notation for 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid?
The canonical SMILES for 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid is CNC1CCOC2CCCC(C(=O)O)N2C1=O.
What is the InChIKey of 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid?
The InChIKey is MKMOBXAOBXPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-12-7-5-6-17-9-4-2-3-8(11(15)16)13(9)10(7)14/h7-9,12H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid?
4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid is sourced from PubChem (CID 23519419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).