3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile

C20H23N5O — CID 124729730

IUPAC3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)c(C#N)c1C
InChIInChI=1S/C20H23N5O/c1-14-15(2)22-23-20(17(14)10-21)25-12-18-19(13-25)26-9-8-24(18)11-16-6-4-3-5-7-16/h3-7,18-19H,8-9,11-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyGPWGAYQTTLADPI-OALUTQOASA-N
MW349.44 g/mol
LogP2.05
Rot. Bonds3

About 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 124729730) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID124729730
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)c(C#N)c1C
InChIInChI=1S/C20H23N5O/c1-14-15(2)22-23-20(17(14)10-21)25-12-18-19(13-25)26-9-8-24(18)11-16-6-4-3-5-7-16/h3-7,18-19H,8-9,11-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyGPWGAYQTTLADPI-OALUTQOASA-N
XLogP2.05
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 124729730) is 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)c(C#N)c1C.
What is the InChIKey of 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is GPWGAYQTTLADPI-OALUTQOASA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-15(2)22-23-20(17(14)10-21)25-12-18-19(13-25)26-9-8-24(18)11-16-6-4-3-5-7-16/h3-7,18-19H,8-9,11-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 124729730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).