(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione

C17H22N2O5 — CID 25270620

IUPAC(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione
SMILESCOC(CN1CCC(=O)N2[C@@H](c3ccccc3)OC[C@H]2C1=O)OC
InChIInChI=1S/C17H22N2O5/c1-22-15(23-2)10-18-9-8-14(20)19-13(16(18)21)11-24-17(19)12-6-4-3-5-7-12/h3-7,13,15,17H,8-11H2,1-2H3/t13-,17+/m0/s1
InChIKeyTVZXYFAZIQCJMN-SUMWQHHRSA-N
MW334.37 g/mol
LogP0.76
Rot. Bonds5

About (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione

(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione (PubChem CID 25270620) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione.

Molecular Properties

Compound Name(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione
PubChem CID25270620
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione
SMILESCOC(CN1CCC(=O)N2[C@@H](c3ccccc3)OC[C@H]2C1=O)OC
InChIInChI=1S/C17H22N2O5/c1-22-15(23-2)10-18-9-8-14(20)19-13(16(18)21)11-24-17(19)12-6-4-3-5-7-12/h3-7,13,15,17H,8-11H2,1-2H3/t13-,17+/m0/s1
InChIKeyTVZXYFAZIQCJMN-SUMWQHHRSA-N
XLogP0.76
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione?
The IUPAC name of (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione (CID 25270620) is (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione.
What is the SMILES notation for (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione?
The canonical SMILES for (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione is COC(CN1CCC(=O)N2[C@@H](c3ccccc3)OC[C@H]2C1=O)OC.
What is the InChIKey of (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione?
The InChIKey is TVZXYFAZIQCJMN-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-22-15(23-2)10-18-9-8-14(20)19-13(16(18)21)11-24-17(19)12-6-4-3-5-7-12/h3-7,13,15,17H,8-11H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione?
(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione has a molecular weight of 334.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione is sourced from PubChem (CID 25270620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).