1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone

C21H35N3O4 — CID 69003646

IUPAC1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(OC2CCOCC2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H35N3O4/c1-16(25)24-15-19(28-18-6-12-27-13-7-18)14-20(24)21(26)23-9-3-8-22(10-11-23)17-4-2-5-17/h17-20H,2-15H2,1H3
InChIKeyFBHFDLRWQAMHPU-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.26
Rot. Bonds4

About 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone

1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone (PubChem CID 69003646) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone
PubChem CID69003646
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(OC2CCOCC2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H35N3O4/c1-16(25)24-15-19(28-18-6-12-27-13-7-18)14-20(24)21(26)23-9-3-8-22(10-11-23)17-4-2-5-17/h17-20H,2-15H2,1H3
InChIKeyFBHFDLRWQAMHPU-UHFFFAOYSA-N
XLogP1.26
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone (CID 69003646) is 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone is CC(=O)N1CC(OC2CCOCC2)CC1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone?
The InChIKey is FBHFDLRWQAMHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-16(25)24-15-19(28-18-6-12-27-13-7-18)14-20(24)21(26)23-9-3-8-22(10-11-23)17-4-2-5-17/h17-20H,2-15H2,1H3.
What are the key properties of 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone?
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 69003646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).