3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole

C19H27N3O2 — CID 131695911

IUPAC3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2Cc3cccn3CC(CCOCC3CC3)C2)no1
InChIInChI=1S/C19H27N3O2/c1-15-9-18(20-24-15)12-21-10-17(6-8-23-14-16-4-5-16)11-22-7-2-3-19(22)13-21/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3
InChIKeyJEKLHEVCCWSZCG-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.23
Rot. Bonds7

About 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole

3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 131695911) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID131695911
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2Cc3cccn3CC(CCOCC3CC3)C2)no1
InChIInChI=1S/C19H27N3O2/c1-15-9-18(20-24-15)12-21-10-17(6-8-23-14-16-4-5-16)11-22-7-2-3-19(22)13-21/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3
InChIKeyJEKLHEVCCWSZCG-UHFFFAOYSA-N
XLogP3.23
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole (CID 131695911) is 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2Cc3cccn3CC(CCOCC3CC3)C2)no1.
What is the InChIKey of 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is JEKLHEVCCWSZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15-9-18(20-24-15)12-21-10-17(6-8-23-14-16-4-5-16)11-22-7-2-3-19(22)13-21/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3.
What are the key properties of 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 329.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 131695911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).