4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one

C20H22N2O3 — CID 134706209

IUPAC4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2C(=O)N1CCCN(Cc2ccoc2)CC1
InChIInChI=1S/C20H22N2O3/c23-19-6-5-16-17(19)3-1-4-18(16)20(24)22-9-2-8-21(10-11-22)13-15-7-12-25-14-15/h1,3-4,7,12,14H,2,5-6,8-11,13H2
InChIKeyRKLMQZVCDQXPDE-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds3

About 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one

4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 134706209) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID134706209
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2C(=O)N1CCCN(Cc2ccoc2)CC1
InChIInChI=1S/C20H22N2O3/c23-19-6-5-16-17(19)3-1-4-18(16)20(24)22-9-2-8-21(10-11-22)13-15-7-12-25-14-15/h1,3-4,7,12,14H,2,5-6,8-11,13H2
InChIKeyRKLMQZVCDQXPDE-UHFFFAOYSA-N
XLogP2.76
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
CID 135105818
4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2,3-dihydroinden-1-one
CID 157020459
8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one
CID 22581111
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
4-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 131941564
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
(4-benzylpiperazin-1-yl)-[2-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856327

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one (CID 134706209) is 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one is O=C1CCc2c1cccc2C(=O)N1CCCN(Cc2ccoc2)CC1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is RKLMQZVCDQXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19-6-5-16-17(19)3-1-4-18(16)20(24)22-9-2-8-21(10-11-22)13-15-7-12-25-14-15/h1,3-4,7,12,14H,2,5-6,8-11,13H2.
What are the key properties of 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one?
4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 134706209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).