(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone

C23H28FN3O2 — CID 24855918

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H28FN3O2/c1-25-16-18-14-17(6-9-22(18)29-21-5-2-4-19(24)15-21)23(28)27-11-3-10-26(12-13-27)20-7-8-20/h2,4-6,9,14-15,20,25H,3,7-8,10-13,16H2,1H3
InChIKeyPIVRFBAMCBQCDZ-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.65
Rot. Bonds6

About (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone (PubChem CID 24855918) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
PubChem CID24855918
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H28FN3O2/c1-25-16-18-14-17(6-9-22(18)29-21-5-2-4-19(24)15-21)23(28)27-11-3-10-26(12-13-27)20-7-8-20/h2,4-6,9,14-15,20,25H,3,7-8,10-13,16H2,1H3
InChIKeyPIVRFBAMCBQCDZ-UHFFFAOYSA-N
XLogP3.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone (CID 24855918) is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The InChIKey is PIVRFBAMCBQCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-25-16-18-14-17(6-9-22(18)29-21-5-2-4-19(24)15-21)23(28)27-11-3-10-26(12-13-27)20-7-8-20/h2,4-6,9,14-15,20,25H,3,7-8,10-13,16H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone has a molecular weight of 397.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone is sourced from PubChem (CID 24855918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).