2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C18H26N4O3 — CID 119041061

IUPAC2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(C(=O)c2cc(C3CC3)on2)CC1)N1CCCC1
InChIInChI=1S/C18H26N4O3/c23-17(21-7-1-2-8-21)13-20-6-3-9-22(11-10-20)18(24)15-12-16(25-19-15)14-4-5-14/h12,14H,1-11,13H2
InChIKeyBXGCYHCRGZZESC-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.32
Rot. Bonds4

About 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 119041061) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID119041061
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(C(=O)c2cc(C3CC3)on2)CC1)N1CCCC1
InChIInChI=1S/C18H26N4O3/c23-17(21-7-1-2-8-21)13-20-6-3-9-22(11-10-20)18(24)15-12-16(25-19-15)14-4-5-14/h12,14H,1-11,13H2
InChIKeyBXGCYHCRGZZESC-UHFFFAOYSA-N
XLogP1.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334382
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342906
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 33217745
(5-cyclopropyl-1,2-oxazol-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 121184581
2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870643
(5-cyclopropyl-1,2-oxazol-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608568
(5-cyclopropyl-1,2-oxazol-3-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63104546
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 90505051
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 71941545
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 71805699
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 119041061) is 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCN(C(=O)c2cc(C3CC3)on2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BXGCYHCRGZZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-17(21-7-1-2-8-21)13-20-6-3-9-22(11-10-20)18(24)15-12-16(25-19-15)14-4-5-14/h12,14H,1-11,13H2.
What are the key properties of 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 346.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119041061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).