2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C20H25FN4O — CID 166397338

IUPAC2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCCN(C(=O)C3CC4(C3)CC4F)CC2)n1
InChIInChI=1S/C20H25FN4O/c1-13-8-14(2)23-18(16(13)12-22)24-4-3-5-25(7-6-24)19(26)15-9-20(10-15)11-17(20)21/h8,15,17H,3-7,9-11H2,1-2H3
InChIKeyHOIKEGVAHTYTOR-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.75
Rot. Bonds2

About 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 166397338) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID166397338
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCCN(C(=O)C3CC4(C3)CC4F)CC2)n1
InChIInChI=1S/C20H25FN4O/c1-13-8-14(2)23-18(16(13)12-22)24-4-3-5-25(7-6-24)19(26)15-9-20(10-15)11-17(20)21/h8,15,17H,3-7,9-11H2,1-2H3
InChIKeyHOIKEGVAHTYTOR-UHFFFAOYSA-N
XLogP2.75
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 166397338) is 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCCN(C(=O)C3CC4(C3)CC4F)CC2)n1.
What is the InChIKey of 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is HOIKEGVAHTYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-13-8-14(2)23-18(16(13)12-22)24-4-3-5-25(7-6-24)19(26)15-9-20(10-15)11-17(20)21/h8,15,17H,3-7,9-11H2,1-2H3.
What are the key properties of 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 356.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 166397338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).