1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone

C21H28FN5O — CID 42830251

IUPAC1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone
SMILESCC(C)CNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C21H28FN5O/c1-16(2)14-23-15-21(28)27-11-3-10-26(12-13-27)20-9-8-19(24-25-20)17-4-6-18(22)7-5-17/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyDCGNVGHXPNBRDH-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone

1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone (PubChem CID 42830251) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone
PubChem CID42830251
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone
SMILESCC(C)CNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C21H28FN5O/c1-16(2)14-23-15-21(28)27-11-3-10-26(12-13-27)20-9-8-19(24-25-20)17-4-6-18(22)7-5-17/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyDCGNVGHXPNBRDH-UHFFFAOYSA-N
XLogP2.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone?
The IUPAC name of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone (CID 42830251) is 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone.
What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone?
The canonical SMILES for 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone is CC(C)CNCC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone?
The InChIKey is DCGNVGHXPNBRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-16(2)14-23-15-21(28)27-11-3-10-26(12-13-27)20-9-8-19(24-25-20)17-4-6-18(22)7-5-17/h4-9,16,23H,3,10-15H2,1-2H3.
What are the key properties of 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone?
1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone has a molecular weight of 385.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-(2-methylpropylamino)ethanone is sourced from PubChem (CID 42830251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).