(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one

C27H28FNO2 — CID 71025977

IUPAC(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one
SMILESCC(=O)C[C@H](O)C[C@H](C)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H28FNO2/c1-17(15-22(31)16-18(2)30)7-14-24-26(19-10-12-21(28)13-11-19)23-5-3-4-6-25(23)29-27(24)20-8-9-20/h3-7,10-14,17,20,22,31H,8-9,15-16H2,1-2H3/b14-7+/t17-,22-/m1/s1
InChIKeyULBDLNXLELFERY-SXDRBBNLSA-N
MW417.52 g/mol
LogP6.30
Rot. Bonds8

About (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one

(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one (PubChem CID 71025977) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one.

Molecular Properties

Compound Name(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one
PubChem CID71025977
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one
SMILESCC(=O)C[C@H](O)C[C@H](C)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H28FNO2/c1-17(15-22(31)16-18(2)30)7-14-24-26(19-10-12-21(28)13-11-19)23-5-3-4-6-25(23)29-27(24)20-8-9-20/h3-7,10-14,17,20,22,31H,8-9,15-16H2,1-2H3/b14-7+/t17-,22-/m1/s1
InChIKeyULBDLNXLELFERY-SXDRBBNLSA-N
XLogP6.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one?
The IUPAC name of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one (CID 71025977) is (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one.
What is the SMILES notation for (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one?
The canonical SMILES for (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one is CC(=O)C[C@H](O)C[C@H](C)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one?
The InChIKey is ULBDLNXLELFERY-SXDRBBNLSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-17(15-22(31)16-18(2)30)7-14-24-26(19-10-12-21(28)13-11-19)23-5-3-4-6-25(23)29-27(24)20-8-9-20/h3-7,10-14,17,20,22,31H,8-9,15-16H2,1-2H3/b14-7+/t17-,22-/m1/s1.
What are the key properties of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one?
(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one has a molecular weight of 417.52 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxy-6-methyloct-7-en-2-one is sourced from PubChem (CID 71025977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).