furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C18H22N2O3 — CID 56810704

IUPACfuran-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C18H22N2O3/c1-22-16-7-5-15(6-8-16)14-19-9-3-10-20(12-11-19)18(21)17-4-2-13-23-17/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyCMNFJUCTQVIITH-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.64
Rot. Bonds4

About furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56810704) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56810704
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namefuran-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C18H22N2O3/c1-22-16-7-5-15(6-8-16)14-19-9-3-10-20(12-11-19)18(21)17-4-2-13-23-17/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyCMNFJUCTQVIITH-UHFFFAOYSA-N
XLogP2.64
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
N-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 46410154
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37375142
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-4-methoxybenzamide
CID 17468809
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
ethyl 4-[[4-[[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 26321048

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 56810704) is furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(CN2CCCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CMNFJUCTQVIITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-16-7-5-15(6-8-16)14-19-9-3-10-20(12-11-19)18(21)17-4-2-13-23-17/h2,4-8,13H,3,9-12,14H2,1H3.
What are the key properties of furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56810704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).