(E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one

C26H33FN2O3 — CID 59788827

IUPAC(E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2C
InChIInChI=1S/C26H33FN2O3/c1-16(2)25-22(12-11-20(31)15-21(32)14-17(3)30)24(18-7-9-19(27)10-8-18)23-6-5-13-29(4)26(23)28-25/h7-12,16,20-21,31-32H,5-6,13-15H2,1-4H3/b12-11+/t20-,21+/m1/s1
InChIKeyYBZXKWJACNQEBK-KUIZBPSLSA-N
MW440.56 g/mol
LogP4.50
Rot. Bonds8

About (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one

(E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one (PubChem CID 59788827) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one.

Molecular Properties

Compound Name(E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
PubChem CID59788827
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name(E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2C
InChIInChI=1S/C26H33FN2O3/c1-16(2)25-22(12-11-20(31)15-21(32)14-17(3)30)24(18-7-9-19(27)10-8-18)23-6-5-13-29(4)26(23)28-25/h7-12,16,20-21,31-32H,5-6,13-15H2,1-4H3/b12-11+/t20-,21+/m1/s1
InChIKeyYBZXKWJACNQEBK-KUIZBPSLSA-N
XLogP4.50
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The IUPAC name of (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one (CID 59788827) is (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one.
What is the SMILES notation for (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The canonical SMILES for (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one is CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2C.
What is the InChIKey of (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The InChIKey is YBZXKWJACNQEBK-KUIZBPSLSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-16(2)25-22(12-11-20(31)15-21(32)14-17(3)30)24(18-7-9-19(27)10-8-18)23-6-5-13-29(4)26(23)28-25/h7-12,16,20-21,31-32H,5-6,13-15H2,1-4H3/b12-11+/t20-,21+/m1/s1.
What are the key properties of (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
(E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one has a molecular weight of 440.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S)-8-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one is sourced from PubChem (CID 59788827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).