8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one

C25H27F2N5O2 — CID 136631929

IUPAC8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one
SMILESCC(=O)N1CCC(c2ccc(/N=C3\N=C(N4CCC(F)(F)C4)C=C4C=CNC(=O)C43)cc2)CC1
InChIInChI=1S/C25H27F2N5O2/c1-16(33)31-11-7-18(8-12-31)17-2-4-20(5-3-17)29-23-22-19(6-10-28-24(22)34)14-21(30-23)32-13-9-25(26,27)15-32/h2-6,10,14,18,22H,7-9,11-13,15H2,1H3,(H,28,34)/b29-23-
InChIKeyXBSWZXAGMFSXSN-FAJYDZGRSA-N
MW467.52 g/mol
LogP3.38
Rot. Bonds2

About 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one

8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one (PubChem CID 136631929) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one
PubChem CID136631929
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one
SMILESCC(=O)N1CCC(c2ccc(/N=C3\N=C(N4CCC(F)(F)C4)C=C4C=CNC(=O)C43)cc2)CC1
InChIInChI=1S/C25H27F2N5O2/c1-16(33)31-11-7-18(8-12-31)17-2-4-20(5-3-17)29-23-22-19(6-10-28-24(22)34)14-21(30-23)32-13-9-25(26,27)15-32/h2-6,10,14,18,22H,7-9,11-13,15H2,1H3,(H,28,34)/b29-23-
InChIKeyXBSWZXAGMFSXSN-FAJYDZGRSA-N
XLogP3.38
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one (CID 136631929) is 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one is CC(=O)N1CCC(c2ccc(/N=C3\N=C(N4CCC(F)(F)C4)C=C4C=CNC(=O)C43)cc2)CC1.
What is the InChIKey of 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one?
The InChIKey is XBSWZXAGMFSXSN-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-16(33)31-11-7-18(8-12-31)17-2-4-20(5-3-17)29-23-22-19(6-10-28-24(22)34)14-21(30-23)32-13-9-25(26,27)15-32/h2-6,10,14,18,22H,7-9,11-13,15H2,1H3,(H,28,34)/b29-23-.
What are the key properties of 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one?
8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one has a molecular weight of 467.52 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-acetylpiperidin-4-yl)phenyl]imino-6-(3,3-difluoropyrrolidin-1-yl)-2,8a-dihydro-2,7-naphthyridin-1-one is sourced from PubChem (CID 136631929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).