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

C27H28BrFN2O2 — CID 163262615

IUPACmethyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1C#N)C(c1ccc(CC3CN(CCCF)C3)cc1)=C(Br)CCC2
InChIInChI=1S/C27H28BrFN2O2/c1-33-27(32)24-13-21-4-2-5-25(28)26(23(21)14-22(24)15-30)20-8-6-18(7-9-20)12-19-16-31(17-19)11-3-10-29/h6-9,13-14,19H,2-5,10-12,16-17H2,1H3
InChIKeyLTHZVKBSPYKVJQ-UHFFFAOYSA-N
MW511.44 g/mol
LogP5.67
Rot. Bonds7

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

methyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262615) has the molecular formula C27H28BrFN2O2 and a molecular weight of 511.44 g/mol. Its IUPAC name is methyl 6-bromo-3-cyano-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-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262615
Molecular FormulaC27H28BrFN2O2
Molecular Weight511.44 g/mol
Exact Mass510.13
IUPAC Namemethyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1C#N)C(c1ccc(CC3CN(CCCF)C3)cc1)=C(Br)CCC2
InChIInChI=1S/C27H28BrFN2O2/c1-33-27(32)24-13-21-4-2-5-25(28)26(23(21)14-22(24)15-30)20-8-6-18(7-9-20)12-19-16-31(17-19)11-3-10-29/h6-9,13-14,19H,2-5,10-12,16-17H2,1H3
InChIKeyLTHZVKBSPYKVJQ-UHFFFAOYSA-N
XLogP5.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-cyano-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-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262615) is methyl 6-bromo-3-cyano-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-3-cyano-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-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1cc2c(cc1C#N)C(c1ccc(CC3CN(CCCF)C3)cc1)=C(Br)CCC2.
What is the InChIKey of methyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is LTHZVKBSPYKVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN2O2/c1-33-27(32)24-13-21-4-2-5-25(28)26(23(21)14-22(24)15-30)20-8-6-18(7-9-20)12-19-16-31(17-19)11-3-10-29/h6-9,13-14,19H,2-5,10-12,16-17H2,1H3.
What are the key properties of methyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 511.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).