1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone

C20H31N5O3 — CID 110229376

IUPAC1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC[C@H]3CN(C(=O)CC4CCCO4)C[C@H]32)n1
InChIInChI=1S/C20H31N5O3/c1-14-21-15(2)25(22-14)13-20(27)24-8-4-3-6-16-11-23(12-18(16)24)19(26)10-17-7-5-9-28-17/h16-18H,3-13H2,1-2H3/t16-,17?,18+/m0/s1
InChIKeyWNYOAMVRIUHUAH-PXKIYYGHSA-N
MW389.50 g/mol
LogP1.30
Rot. Bonds4

About 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone

1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone (PubChem CID 110229376) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone
PubChem CID110229376
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC[C@H]3CN(C(=O)CC4CCCO4)C[C@H]32)n1
InChIInChI=1S/C20H31N5O3/c1-14-21-15(2)25(22-14)13-20(27)24-8-4-3-6-16-11-23(12-18(16)24)19(26)10-17-7-5-9-28-17/h16-18H,3-13H2,1-2H3/t16-,17?,18+/m0/s1
InChIKeyWNYOAMVRIUHUAH-PXKIYYGHSA-N
XLogP1.30
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone (CID 110229376) is 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCCC[C@H]3CN(C(=O)CC4CCCO4)C[C@H]32)n1.
What is the InChIKey of 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone?
The InChIKey is WNYOAMVRIUHUAH-PXKIYYGHSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-14-21-15(2)25(22-14)13-20(27)24-8-4-3-6-16-11-23(12-18(16)24)19(26)10-17-7-5-9-28-17/h16-18H,3-13H2,1-2H3/t16-,17?,18+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone?
1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone has a molecular weight of 389.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 110229376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).