5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

C25H27F2N3O4 — CID 167451833

IUPAC5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
SMILESO=C1Nc2cc(OCCCCN3CCN(c4cccc5c4OC(F)(F)O5)CC3)ccc2C2CC12
InChIInChI=1S/C25H27F2N3O4/c26-25(27)33-22-5-3-4-21(23(22)34-25)30-11-9-29(10-12-30)8-1-2-13-32-16-6-7-17-18-15-19(18)24(31)28-20(17)14-16/h3-7,14,18-19H,1-2,8-13,15H2,(H,28,31)
InChIKeyKHYGBBJYFQYWGR-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.04
Rot. Bonds7

About 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one

5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one (PubChem CID 167451833) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one.

Molecular Properties

Compound Name5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
PubChem CID167451833
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
SMILESO=C1Nc2cc(OCCCCN3CCN(c4cccc5c4OC(F)(F)O5)CC3)ccc2C2CC12
InChIInChI=1S/C25H27F2N3O4/c26-25(27)33-22-5-3-4-21(23(22)34-25)30-11-9-29(10-12-30)8-1-2-13-32-16-6-7-17-18-15-19(18)24(31)28-20(17)14-16/h3-7,14,18-19H,1-2,8-13,15H2,(H,28,31)
InChIKeyKHYGBBJYFQYWGR-UHFFFAOYSA-N
XLogP4.04
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one with MolForge

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Related Compounds

5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451868
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
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
6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
CID 126557618
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
8-[4-[4-[(2-ethyl-1,3-benzothiazol-5-yl)oxy]butyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 146025622
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one
CID 21073645
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 21073559
7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66633428

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The IUPAC name of 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one (CID 167451833) is 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one.
What is the SMILES notation for 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The canonical SMILES for 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one is O=C1Nc2cc(OCCCCN3CCN(c4cccc5c4OC(F)(F)O5)CC3)ccc2C2CC12.
What is the InChIKey of 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
The InChIKey is KHYGBBJYFQYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c26-25(27)33-22-5-3-4-21(23(22)34-25)30-11-9-29(10-12-30)8-1-2-13-32-16-6-7-17-18-15-19(18)24(31)28-20(17)14-16/h3-7,14,18-19H,1-2,8-13,15H2,(H,28,31).
What are the key properties of 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one?
5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one has a molecular weight of 471.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one is sourced from PubChem (CID 167451833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).