1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one

C25H28F2N4O2 — CID 91800611

IUPAC1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
SMILESCOc1cnc2ccc(=O)n(CCN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C25H28F2N4O2/c1-33-21-16-24-23(29-17-21)6-7-25(32)31(24)14-13-30-11-8-20(9-12-30)28-10-2-3-18-15-19(26)4-5-22(18)27/h2-7,15-17,20,28H,8-14H2,1H3/b3-2+
InChIKeyOPMISVQVPLEXND-NSCUHMNNSA-N
MW454.52 g/mol
LogP3.45
Rot. Bonds8

About 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one

1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one (PubChem CID 91800611) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
PubChem CID91800611
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
SMILESCOc1cnc2ccc(=O)n(CCN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C25H28F2N4O2/c1-33-21-16-24-23(29-17-21)6-7-25(32)31(24)14-13-30-11-8-20(9-12-30)28-10-2-3-18-15-19(26)4-5-22(18)27/h2-7,15-17,20,28H,8-14H2,1H3/b3-2+
InChIKeyOPMISVQVPLEXND-NSCUHMNNSA-N
XLogP3.45
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one (CID 91800611) is 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one is COc1cnc2ccc(=O)n(CCN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?
The InChIKey is OPMISVQVPLEXND-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-33-21-16-24-23(29-17-21)6-7-25(32)31(24)14-13-30-11-8-20(9-12-30)28-10-2-3-18-15-19(26)4-5-22(18)27/h2-7,15-17,20,28H,8-14H2,1H3/b3-2+.
What are the key properties of 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one?
1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one has a molecular weight of 454.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 91800611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).