(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H21N3O2 — CID 70727890

IUPAC(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1occc1C(=O)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H21N3O2/c1-14-16(5-12-22-14)17(21)20-9-2-8-19(10-11-20)13-15-3-6-18-7-4-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyPISGBXSDMFFDLM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.33
Rot. Bonds3

About (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70727890) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID70727890
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1occc1C(=O)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H21N3O2/c1-14-16(5-12-22-14)17(21)20-9-2-8-19(10-11-20)13-15-3-6-18-7-4-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyPISGBXSDMFFDLM-UHFFFAOYSA-N
XLogP2.33
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991537
(2-chlorofuran-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 106686183
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 43252022
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 90649735
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817175
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80660536

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 70727890) is (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1occc1C(=O)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PISGBXSDMFFDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-14-16(5-12-22-14)17(21)20-9-2-8-19(10-11-20)13-15-3-6-18-7-4-15/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70727890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).