(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C19H28N4O3 — CID 134704709

IUPAC(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCCN(CC2CC(CC)=NO2)CC1
InChIInChI=1S/C19H28N4O3/c1-3-15-13-16(26-21-15)14-22-9-6-10-23(12-11-22)19(24)17-7-5-8-20-18(17)25-4-2/h5,7-8,16H,3-4,6,9-14H2,1-2H3
InChIKeyOPRHOTYMNOLYOR-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.18
Rot. Bonds6

About (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134704709) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134704709
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCCN(CC2CC(CC)=NO2)CC1
InChIInChI=1S/C19H28N4O3/c1-3-15-13-16(26-21-15)14-22-9-6-10-23(12-11-22)19(24)17-7-5-8-20-18(17)25-4-2/h5,7-8,16H,3-4,6,9-14H2,1-2H3
InChIKeyOPRHOTYMNOLYOR-UHFFFAOYSA-N
XLogP2.18
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid
CID 154920161
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
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3-cyclopentyl-1-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
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[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 2114420
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
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3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 137343187
4-(2-ethoxypyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 119239609
N-cyclopropyl-2-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 51299542
(2R)-1-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95149907
(2-ethoxy-3-pyridinyl)-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134704709) is (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is CCOc1ncccc1C(=O)N1CCCN(CC2CC(CC)=NO2)CC1.
What is the InChIKey of (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OPRHOTYMNOLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-15-13-16(26-21-15)14-22-9-6-10-23(12-11-22)19(24)17-7-5-8-20-18(17)25-4-2/h5,7-8,16H,3-4,6,9-14H2,1-2H3.
What are the key properties of (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 360.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134704709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).