(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone

C21H27N3O2 — CID 56739981

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-c2ccoc2)nc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H27N3O2/c25-21(17-7-8-20(22-15-17)18-9-14-26-16-18)24-11-4-10-23(12-13-24)19-5-2-1-3-6-19/h7-9,14-16,19H,1-6,10-13H2
InChIKeyCMPNUHYDMAWFCR-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.82
Rot. Bonds3

About (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone

(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone (PubChem CID 56739981) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone
PubChem CID56739981
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-c2ccoc2)nc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H27N3O2/c25-21(17-7-8-20(22-15-17)18-9-14-26-16-18)24-11-4-10-23(12-13-24)19-5-2-1-3-6-19/h7-9,14-16,19H,1-6,10-13H2
InChIKeyCMPNUHYDMAWFCR-UHFFFAOYSA-N
XLogP3.82
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone (CID 56739981) is (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone is O=C(c1ccc(-c2ccoc2)nc1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone?
The InChIKey is CMPNUHYDMAWFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(17-7-8-20(22-15-17)18-9-14-26-16-18)24-11-4-10-23(12-13-24)19-5-2-1-3-6-19/h7-9,14-16,19H,1-6,10-13H2.
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-[6-(furan-3-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 56739981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).