methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C26H29BrFNO2 — CID 163262251

IUPACmethyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C26H29BrFNO2/c1-31-26(30)22-10-11-23-21(15-22)4-2-5-24(27)25(23)20-8-6-18(7-9-20)14-19-16-29(17-19)13-3-12-28/h6-11,15,19H,2-5,12-14,16-17H2,1H3
InChIKeyWATRJHBITORRAM-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.80
Rot. Bonds7

About methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262251) has the molecular formula C26H29BrFNO2 and a molecular weight of 486.43 g/mol. Its IUPAC name is methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262251
Molecular FormulaC26H29BrFNO2
Molecular Weight486.43 g/mol
Exact Mass485.14
IUPAC Namemethyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C26H29BrFNO2/c1-31-26(30)22-10-11-23-21(15-22)4-2-5-24(27)25(23)20-8-6-18(7-9-20)14-19-16-29(17-19)13-3-12-28/h6-11,15,19H,2-5,12-14,16-17H2,1H3
InChIKeyWATRJHBITORRAM-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262251) is methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(CC2CN(CCCF)C2)cc1.
What is the InChIKey of methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is WATRJHBITORRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFNO2/c1-31-26(30)22-10-11-23-21(15-22)4-2-5-24(27)25(23)20-8-6-18(7-9-20)14-19-16-29(17-19)13-3-12-28/h6-11,15,19H,2-5,12-14,16-17H2,1H3.
What are the key properties of methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 486.43 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).