1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone

C19H28N2O4 — CID 75371128

IUPAC1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone
SMILESCC1CCCC(OCC(=O)N2CCCN(C(=O)c3ccoc3)CC2)C1
InChIInChI=1S/C19H28N2O4/c1-15-4-2-5-17(12-15)25-14-18(22)20-7-3-8-21(10-9-20)19(23)16-6-11-24-13-16/h6,11,13,15,17H,2-5,7-10,12,14H2,1H3
InChIKeyGRKYBRSOCLHSCD-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone

1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone (PubChem CID 75371128) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone
PubChem CID75371128
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone
SMILESCC1CCCC(OCC(=O)N2CCCN(C(=O)c3ccoc3)CC2)C1
InChIInChI=1S/C19H28N2O4/c1-15-4-2-5-17(12-15)25-14-18(22)20-7-3-8-21(10-9-20)19(23)16-6-11-24-13-16/h6,11,13,15,17H,2-5,7-10,12,14H2,1H3
InChIKeyGRKYBRSOCLHSCD-UHFFFAOYSA-N
XLogP2.55
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[(1R,3S)-3-methylcyclohexyl]oxyacetyl]piperazine-1-carboxylate
CID 96503144
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
CID 53016384
furan-3-yl-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 121200631
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 32531189
1-[4-(furan-3-carbonyl)piperazin-1-yl]octan-1-one
CID 134022004
furan-3-yl-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone
CID 164629238
2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylethanone
CID 129368099
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
furan-3-yl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738155
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137342070
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 32528733

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone?
The IUPAC name of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone (CID 75371128) is 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone?
The canonical SMILES for 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone is CC1CCCC(OCC(=O)N2CCCN(C(=O)c3ccoc3)CC2)C1.
What is the InChIKey of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone?
The InChIKey is GRKYBRSOCLHSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15-4-2-5-17(12-15)25-14-18(22)20-7-3-8-21(10-9-20)19(23)16-6-11-24-13-16/h6,11,13,15,17H,2-5,7-10,12,14H2,1H3.
What are the key properties of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone?
1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone has a molecular weight of 348.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxyethanone is sourced from PubChem (CID 75371128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).