2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone

C21H27FN4O — CID 72853718

IUPAC2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(N2CCCN(C(=O)C(c3ccccc3F)N(C)C)CC2)ccn1
InChIInChI=1S/C21H27FN4O/c1-16-15-17(9-10-23-16)25-11-6-12-26(14-13-25)21(27)20(24(2)3)18-7-4-5-8-19(18)22/h4-5,7-10,15,20H,6,11-14H2,1-3H3
InChIKeyVTLUZVSDBLVKRV-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.87
Rot. Bonds4

About 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone

2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 72853718) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID72853718
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(N2CCCN(C(=O)C(c3ccccc3F)N(C)C)CC2)ccn1
InChIInChI=1S/C21H27FN4O/c1-16-15-17(9-10-23-16)25-11-6-12-26(14-13-25)21(27)20(24(2)3)18-7-4-5-8-19(18)22/h4-5,7-10,15,20H,6,11-14H2,1-3H3
InChIKeyVTLUZVSDBLVKRV-UHFFFAOYSA-N
XLogP2.87
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 72853718) is 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone is Cc1cc(N2CCCN(C(=O)C(c3ccccc3F)N(C)C)CC2)ccn1.
What is the InChIKey of 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VTLUZVSDBLVKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-16-15-17(9-10-23-16)25-11-6-12-26(14-13-25)21(27)20(24(2)3)18-7-4-5-8-19(18)22/h4-5,7-10,15,20H,6,11-14H2,1-3H3.
What are the key properties of 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone?
2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 370.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72853718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).