(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone

C23H28FN3O2 — CID 24856108

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1F
InChIInChI=1S/C23H28FN3O2/c1-25-16-18-15-17(7-10-21(18)29-22-6-3-2-5-20(22)24)23(28)27-12-4-11-26(13-14-27)19-8-9-19/h2-3,5-7,10,15,19,25H,4,8-9,11-14,16H2,1H3
InChIKeyORIYQOUBEPERFH-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.65
Rot. Bonds6

About (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone (PubChem CID 24856108) 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-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
PubChem CID24856108
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1F
InChIInChI=1S/C23H28FN3O2/c1-25-16-18-15-17(7-10-21(18)29-22-6-3-2-5-20(22)24)23(28)27-12-4-11-26(13-14-27)19-8-9-19/h2-3,5-7,10,15,19,25H,4,8-9,11-14,16H2,1H3
InChIKeyORIYQOUBEPERFH-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

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone with MolForge

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Related Compounds

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856079
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
CID 24856103
3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(2-fluorophenoxy)-3-pyridinyl]methanone
CID 24771472
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
CID 24856083
[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 68979223
(4-cyclopropylpiperazin-1-yl)-[4-[(3,4-dichlorophenyl)methoxy]-3-(methylaminomethyl)phenyl]methanone
CID 24946138
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188677
1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456324

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone (CID 24856108) is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1F.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The InChIKey is ORIYQOUBEPERFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-25-16-18-15-17(7-10-21(18)29-22-6-3-2-5-20(22)24)23(28)27-12-4-11-26(13-14-27)19-8-9-19/h2-3,5-7,10,15,19,25H,4,8-9,11-14,16H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-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-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone is sourced from PubChem (CID 24856108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).