1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone

C19H23FN2O — CID 59788808

IUPAC1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C(C)C)NC2=NCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O/c1-11(2)18-16(12(3)23)17(13-6-8-14(20)9-7-13)15-5-4-10-21-19(15)22-18/h6-9,11,15,17H,4-5,10H2,1-3H3,(H,21,22)
InChIKeySOULYBCSRXJXAE-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.82
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone

1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone (PubChem CID 59788808) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone
PubChem CID59788808
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C(C)C)NC2=NCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O/c1-11(2)18-16(12(3)23)17(13-6-8-14(20)9-7-13)15-5-4-10-21-19(15)22-18/h6-9,11,15,17H,4-5,10H2,1-3H3,(H,21,22)
InChIKeySOULYBCSRXJXAE-UHFFFAOYSA-N
XLogP3.82
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone (CID 59788808) is 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone is CC(=O)C1=C(C(C)C)NC2=NCCCC2C1c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone?
The InChIKey is SOULYBCSRXJXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O/c1-11(2)18-16(12(3)23)17(13-6-8-14(20)9-7-13)15-5-4-10-21-19(15)22-18/h6-9,11,15,17H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone?
1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone has a molecular weight of 314.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone is sourced from PubChem (CID 59788808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).