(2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C16H22N4O2 — CID 56778628

IUPAC(2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1occc1C(=O)N1CCCN(Cc2nccn2C)CC1
InChIInChI=1S/C16H22N4O2/c1-13-14(4-11-22-13)16(21)20-7-3-6-19(9-10-20)12-15-17-5-8-18(15)2/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3
InChIKeyAPLIPYQYKRSMBO-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.67
Rot. Bonds3

About (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

(2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56778628) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56778628
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1occc1C(=O)N1CCCN(Cc2nccn2C)CC1
InChIInChI=1S/C16H22N4O2/c1-13-14(4-11-22-13)16(21)20-7-3-6-19(9-10-20)12-15-17-5-8-18(15)2/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3
InChIKeyAPLIPYQYKRSMBO-UHFFFAOYSA-N
XLogP1.67
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56778628) is (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1occc1C(=O)N1CCCN(Cc2nccn2C)CC1.
What is the InChIKey of (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is APLIPYQYKRSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-13-14(4-11-22-13)16(21)20-7-3-6-19(9-10-20)12-15-17-5-8-18(15)2/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3.
What are the key properties of (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 302.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56778628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).