1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one

C27H28F2N4O3 — CID 45487653

IUPAC1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one
SMILESCCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIInChI=1S/C27H28F2N4O3/c1-3-36-31-26(19-5-6-22(28)23(29)12-19)24-7-4-18(14-30-24)15-33-10-8-27(9-11-33)21-13-25(34)32(2)16-20(21)17-35-27/h4-7,12-14,16H,3,8-11,15,17H2,1-2H3/b31-26-
InChIKeyFPPIDMVDDSIXTQ-ZXPTYKNPSA-N
MW494.54 g/mol
LogP3.87
Rot. Bonds6

About 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one

1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one (PubChem CID 45487653) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one
PubChem CID45487653
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one
SMILESCCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIInChI=1S/C27H28F2N4O3/c1-3-36-31-26(19-5-6-22(28)23(29)12-19)24-7-4-18(14-30-24)15-33-10-8-27(9-11-33)21-13-25(34)32(2)16-20(21)17-35-27/h4-7,12-14,16H,3,8-11,15,17H2,1-2H3/b31-26-
InChIKeyFPPIDMVDDSIXTQ-ZXPTYKNPSA-N
XLogP3.87
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(3,4-difluorophenyl)-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]-N-methoxymethanimine
CID 45487668
(Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine
CID 45487671
(Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methanimine
CID 45487674
1'-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one
CID 24890862
1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-6-one
CID 45487641
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyridin-2-ylpropanamide
CID 11696927
4-[(4-Fluorophenyl)methoxy]-1-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]pyridin-2-one
CID 16071972
1-[2-[5-(Azetidin-1-ylmethyl)-2-pyridinyl]ethyl]-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 16071973
4-[(2,4-Difluorophenyl)methoxy]-6-methyl-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 22050343
(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]methanimine
CID 24890863
(E)-1-(3,4-difluorophenyl)-N-(2-fluoroethoxy)-1-[5-(1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylethyl)-2-pyridinyl]methanimine
CID 24890864
5-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-(2,2,2-trifluoroethoxy)carbonimidoyl]pyridin-2-yl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 25253400

Frequently Asked Questions

What is the IUPAC name of 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one?
The IUPAC name of 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one (CID 45487653) is 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one?
The canonical SMILES for 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one is CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1.
What is the InChIKey of 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one?
The InChIKey is FPPIDMVDDSIXTQ-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-3-36-31-26(19-5-6-22(28)23(29)12-19)24-7-4-18(14-30-24)15-33-10-8-27(9-11-33)21-13-25(34)32(2)16-20(21)17-35-27/h4-7,12-14,16H,3,8-11,15,17H2,1-2H3/b31-26-.
What are the key properties of 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one?
1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one has a molecular weight of 494.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one is sourced from PubChem (CID 45487653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).