7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H30F3N3O2 — CID 66633428

IUPAC7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)21-6-1-2-7-23(21)31-14-5-13-30(15-16-31)12-3-4-17-33-20-10-8-19-9-11-24(32)29-22(19)18-20/h1-2,6-8,10,18H,3-5,9,11-17H2,(H,29,32)
InChIKeyDOOIONZAKXQHBI-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.96
Rot. Bonds7

About 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66633428) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID66633428
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)21-6-1-2-7-23(21)31-14-5-13-30(15-16-31)12-3-4-17-33-20-10-8-19-9-11-24(32)29-22(19)18-20/h1-2,6-8,10,18H,3-5,9,11-17H2,(H,29,32)
InChIKeyDOOIONZAKXQHBI-UHFFFAOYSA-N
XLogP4.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46888927
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25153401
7-[4-[4-(6-propan-2-yloxycyclohexa-1,3-dien-1-yl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 68631748
6-[3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14289489
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid
CID 131742556

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 66633428) is 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCCN(c4ccccc4C(F)(F)F)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DOOIONZAKXQHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-25(27,28)21-6-1-2-7-23(21)31-14-5-13-30(15-16-31)12-3-4-17-33-20-10-8-19-9-11-24(32)29-22(19)18-20/h1-2,6-8,10,18H,3-5,9,11-17H2,(H,29,32).
What are the key properties of 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 461.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66633428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).