(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

C12H20N4O4 — CID 90201993

IUPAC(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
SMILESCNCC(=O)N[C@H]1CCO[C@H]2CC[C@H](C(N)=O)N2C1=O
InChIInChI=1S/C12H20N4O4/c1-14-6-9(17)15-7-4-5-20-10-3-2-8(11(13)18)16(10)12(7)19/h7-8,10,14H,2-6H2,1H3,(H2,13,18)(H,15,17)/t7-,8+,10-/m0/s1
InChIKeyCSUSXEKZZHVJPE-XKSSXDPKSA-N
MW284.32 g/mol
LogP-2.09
Rot. Bonds4

About (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

(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 (PubChem CID 90201993) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90201993
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(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
SMILESCNCC(=O)N[C@H]1CCO[C@H]2CC[C@H](C(N)=O)N2C1=O
InChIInChI=1S/C12H20N4O4/c1-14-6-9(17)15-7-4-5-20-10-3-2-8(11(13)18)16(10)12(7)19/h7-8,10,14H,2-6H2,1H3,(H2,13,18)(H,15,17)/t7-,8+,10-/m0/s1
InChIKeyCSUSXEKZZHVJPE-XKSSXDPKSA-N
XLogP-2.09
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC(=O)N[C@H]1CCO[C@H]2CC[C@H](C(N)=O)N2C1=O.
What is the InChIKey of (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?
The InChIKey is CSUSXEKZZHVJPE-XKSSXDPKSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-14-6-9(17)15-7-4-5-20-10-3-2-8(11(13)18)16(10)12(7)19/h7-8,10,14H,2-6H2,1H3,(H2,13,18)(H,15,17)/t7-,8+,10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 284.32 g/mol, XLogP of -2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90201993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).