9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine

C27H27F2NO — CID 21362649

IUPAC9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
SMILESCC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCOc1cc(F)ccc1-2
InChIInChI=1S/C27H27F2NO/c1-16(2)5-11-22-25(18-6-8-19(28)9-7-18)23-13-14-31-24-15-20(29)10-12-21(24)27(23)30-26(22)17(3)4/h5-12,15-17H,13-14H2,1-4H3/b11-5+
InChIKeyMXJBBHLJOZWLJC-VZUCSPMQSA-N
MW419.52 g/mol
LogP7.42
Rot. Bonds4

About 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine

9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine (PubChem CID 21362649) has the molecular formula C27H27F2NO and a molecular weight of 419.52 g/mol. Its IUPAC name is 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine.

Molecular Properties

Compound Name9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
PubChem CID21362649
Molecular FormulaC27H27F2NO
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
SMILESCC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCOc1cc(F)ccc1-2
InChIInChI=1S/C27H27F2NO/c1-16(2)5-11-22-25(18-6-8-19(28)9-7-18)23-13-14-31-24-15-20(29)10-12-21(24)27(23)30-26(22)17(3)4/h5-12,15-17H,13-14H2,1-4H3/b11-5+
InChIKeyMXJBBHLJOZWLJC-VZUCSPMQSA-N
XLogP7.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
The IUPAC name of 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine (CID 21362649) is 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine.
What is the SMILES notation for 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
The canonical SMILES for 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine is CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCOc1cc(F)ccc1-2.
What is the InChIKey of 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
The InChIKey is MXJBBHLJOZWLJC-VZUCSPMQSA-N. The full InChI is InChI=1S/C27H27F2NO/c1-16(2)5-11-22-25(18-6-8-19(28)9-7-18)23-13-14-31-24-15-20(29)10-12-21(24)27(23)30-26(22)17(3)4/h5-12,15-17H,13-14H2,1-4H3/b11-5+.
What are the key properties of 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine has a molecular weight of 419.52 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine is sourced from PubChem (CID 21362649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).