(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride

C14H22Cl2N4O2 — CID 155938921

IUPAC(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride
SMILESCN1C(=O)CCO[C@H]2CN(Cc3ccnc(N)c3)C[C@@H]21.Cl.Cl
InChIInChI=1S/C14H20N4O2.2ClH/c1-17-11-8-18(7-10-2-4-16-13(15)6-10)9-12(11)20-5-3-14(17)19;;/h2,4,6,11-12H,3,5,7-9H2,1H3,(H2,15,16);2*1H/t11-,12-;;/m0../s1
InChIKeyDKEGMKUHDJRVJX-AQEKLAMFSA-N
MW349.26 g/mol
LogP0.94
Rot. Bonds2

About (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride

(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride (PubChem CID 155938921) has the molecular formula C14H22Cl2N4O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride.

Molecular Properties

Compound Name(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride
PubChem CID155938921
Molecular FormulaC14H22Cl2N4O2
Molecular Weight349.26 g/mol
Exact Mass348.11
IUPAC Name(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride
SMILESCN1C(=O)CCO[C@H]2CN(Cc3ccnc(N)c3)C[C@@H]21.Cl.Cl
InChIInChI=1S/C14H20N4O2.2ClH/c1-17-11-8-18(7-10-2-4-16-13(15)6-10)9-12(11)20-5-3-14(17)19;;/h2,4,6,11-12H,3,5,7-9H2,1H3,(H2,15,16);2*1H/t11-,12-;;/m0../s1
InChIKeyDKEGMKUHDJRVJX-AQEKLAMFSA-N
XLogP0.94
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride?
The IUPAC name of (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride (CID 155938921) is (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride.
What is the SMILES notation for (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride?
The canonical SMILES for (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride is CN1C(=O)CCO[C@H]2CN(Cc3ccnc(N)c3)C[C@@H]21.Cl.Cl.
What is the InChIKey of (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride?
The InChIKey is DKEGMKUHDJRVJX-AQEKLAMFSA-N. The full InChI is InChI=1S/C14H20N4O2.2ClH/c1-17-11-8-18(7-10-2-4-16-13(15)6-10)9-12(11)20-5-3-14(17)19;;/h2,4,6,11-12H,3,5,7-9H2,1H3,(H2,15,16);2*1H/t11-,12-;;/m0../s1.
What are the key properties of (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride?
(5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride has a molecular weight of 349.26 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(2-amino-4-pyridinyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;dihydrochloride is sourced from PubChem (CID 155938921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).