1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

C19H29N3O3 — CID 72868067

IUPAC1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
SMILESCN1CCCC(CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)C1
InChIInChI=1S/C19H29N3O3/c1-20-9-2-5-16(15-20)7-8-18(23)21-10-4-11-22(13-12-21)19(24)17-6-3-14-25-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3
InChIKeyPKIFFMVYSHJZLO-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.08
Rot. Bonds4

About 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one (PubChem CID 72868067) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
PubChem CID72868067
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
SMILESCN1CCCC(CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)C1
InChIInChI=1S/C19H29N3O3/c1-20-9-2-5-16(15-20)7-8-18(23)21-10-4-11-22(13-12-21)19(24)17-6-3-14-25-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3
InChIKeyPKIFFMVYSHJZLO-UHFFFAOYSA-N
XLogP2.08
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one with MolForge

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Related Compounds

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 97189893
3-(1-methylpiperidin-3-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 72852191
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
3-(cyclopentylamino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109013650
3-(cycloheptylamino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030061
N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-N-propylacetamide
CID 113114982
4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111169022
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 42239830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one (CID 72868067) is 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one is CN1CCCC(CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)C1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one?
The InChIKey is PKIFFMVYSHJZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-20-9-2-5-16(15-20)7-8-18(23)21-10-4-11-22(13-12-21)19(24)17-6-3-14-25-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one?
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one has a molecular weight of 347.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one is sourced from PubChem (CID 72868067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).