5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile

C19H20F3N4O+ — CID 7434784

IUPAC5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)C(F)(F)F)CC3)[nH+]c2c1
InChIInChI=1S/C19H19F3N4O/c1-12-8-13(2)15-10-14(11-23)17(24-16(15)9-12)25-4-3-5-26(7-6-25)18(27)19(20,21)22/h8-10H,3-7H2,1-2H3/p+1
InChIKeyOVUJCOUSEYYJEM-UHFFFAOYSA-O
MW377.39 g/mol
LogP2.74
Rot. Bonds1

About 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile

5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile (PubChem CID 7434784) has the molecular formula C19H20F3N4O+ and a molecular weight of 377.39 g/mol. Its IUPAC name is 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile
PubChem CID7434784
Molecular FormulaC19H20F3N4O+
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)C(F)(F)F)CC3)[nH+]c2c1
InChIInChI=1S/C19H19F3N4O/c1-12-8-13(2)15-10-14(11-23)17(24-16(15)9-12)25-4-3-5-26(7-6-25)18(27)19(20,21)22/h8-10H,3-7H2,1-2H3/p+1
InChIKeyOVUJCOUSEYYJEM-UHFFFAOYSA-O
XLogP2.74
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile?
The IUPAC name of 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile (CID 7434784) is 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile?
The canonical SMILES for 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile is Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)C(F)(F)F)CC3)[nH+]c2c1.
What is the InChIKey of 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile?
The InChIKey is OVUJCOUSEYYJEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F3N4O/c1-12-8-13(2)15-10-14(11-23)17(24-16(15)9-12)25-4-3-5-26(7-6-25)18(27)19(20,21)22/h8-10H,3-7H2,1-2H3/p+1.
What are the key properties of 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile?
5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile has a molecular weight of 377.39 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7434784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).