1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one

C20H27FN2O3 — CID 72925723

IUPAC1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCC(=O)N1CC[C@]2(O)CCN(C(=O)CCCc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C20H27FN2O3/c1-15(24)22-11-9-20(26)10-12-23(14-17(20)13-22)19(25)4-2-3-16-5-7-18(21)8-6-16/h5-8,17,26H,2-4,9-14H2,1H3/t17-,20-/m0/s1
InChIKeyMHXVYLFNAVQPDK-PXNSSMCTSA-N
MW362.45 g/mol
LogP1.98
Rot. Bonds4

About 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one

1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 72925723) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID72925723
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCC(=O)N1CC[C@]2(O)CCN(C(=O)CCCc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C20H27FN2O3/c1-15(24)22-11-9-20(26)10-12-23(14-17(20)13-22)19(25)4-2-3-16-5-7-18(21)8-6-16/h5-8,17,26H,2-4,9-14H2,1H3/t17-,20-/m0/s1
InChIKeyMHXVYLFNAVQPDK-PXNSSMCTSA-N
XLogP1.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one (CID 72925723) is 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one is CC(=O)N1CC[C@]2(O)CCN(C(=O)CCCc3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is MHXVYLFNAVQPDK-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-15(24)22-11-9-20(26)10-12-23(14-17(20)13-22)19(25)4-2-3-16-5-7-18(21)8-6-16/h5-8,17,26H,2-4,9-14H2,1H3/t17-,20-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one?
1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 362.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 72925723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).