(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

C19H21FN4O — CID 75462658

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1ccc(N2CCCN(C(=O)/C=C/c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C19H21FN4O/c1-15-3-9-18(22-21-15)23-11-2-12-24(14-13-23)19(25)10-6-16-4-7-17(20)8-5-16/h3-10H,2,11-14H2,1H3/b10-6+
InChIKeyXOIRDYIVFKELLZ-UXBLZVDNSA-N
MW340.40 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 75462658) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID75462658
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1ccc(N2CCCN(C(=O)/C=C/c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C19H21FN4O/c1-15-3-9-18(22-21-15)23-11-2-12-24(14-13-23)19(25)10-6-16-4-7-17(20)8-5-16/h3-10H,2,11-14H2,1H3/b10-6+
InChIKeyXOIRDYIVFKELLZ-UXBLZVDNSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 75462658) is (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1ccc(N2CCCN(C(=O)/C=C/c3ccc(F)cc3)CC2)nn1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is XOIRDYIVFKELLZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-15-3-9-18(22-21-15)23-11-2-12-24(14-13-23)19(25)10-6-16-4-7-17(20)8-5-16/h3-10H,2,11-14H2,1H3/b10-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 340.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75462658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).