[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C22H23N3O2 — CID 90649735

IUPAC[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(-c2ccco2)cc1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H23N3O2/c26-22(20-6-4-19(5-7-20)21-3-1-16-27-21)25-13-2-12-24(14-15-25)17-18-8-10-23-11-9-18/h1,3-11,16H,2,12-15,17H2
InChIKeyONAQSXWWTVPWPO-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.69
Rot. Bonds4

About [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 90649735) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID90649735
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(-c2ccco2)cc1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H23N3O2/c26-22(20-6-4-19(5-7-20)21-3-1-16-27-21)25-13-2-12-24(14-15-25)17-18-8-10-23-11-9-18/h1,3-11,16H,2,12-15,17H2
InChIKeyONAQSXWWTVPWPO-UHFFFAOYSA-N
XLogP3.69
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
[4-(furan-2-yl)phenyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 90653085
[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 17408822
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 39950040
1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70737964
(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 134001270

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 90649735) is [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(-c2ccco2)cc1)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ONAQSXWWTVPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(20-6-4-19(5-7-20)21-3-1-16-27-21)25-13-2-12-24(14-15-25)17-18-8-10-23-11-9-18/h1,3-11,16H,2,12-15,17H2.
What are the key properties of [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 361.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 90649735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).