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

C26H30FNO3 — CID 163263107

IUPACmethyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC=C2c1ccc(C(O)C2CN(CCCF)C2)cc1
InChIInChI=1S/C26H30FNO3/c1-31-26(30)21-11-12-24-20(15-21)5-2-3-6-23(24)18-7-9-19(10-8-18)25(29)22-16-28(17-22)14-4-13-27/h6-12,15,22,25,29H,2-5,13-14,16-17H2,1H3
InChIKeyOKKZARCRYSZNSN-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.57
Rot. Bonds7

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

methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163263107) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163263107
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Namemethyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC=C2c1ccc(C(O)C2CN(CCCF)C2)cc1
InChIInChI=1S/C26H30FNO3/c1-31-26(30)21-11-12-24-20(15-21)5-2-3-6-23(24)18-7-9-19(10-8-18)25(29)22-16-28(17-22)14-4-13-27/h6-12,15,22,25,29H,2-5,13-14,16-17H2,1H3
InChIKeyOKKZARCRYSZNSN-UHFFFAOYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163263107) is methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC=C2c1ccc(C(O)C2CN(CCCF)C2)cc1.
What is the InChIKey of methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is OKKZARCRYSZNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-31-26(30)21-11-12-24-20(15-21)5-2-3-6-23(24)18-7-9-19(10-8-18)25(29)22-16-28(17-22)14-4-13-27/h6-12,15,22,25,29H,2-5,13-14,16-17H2,1H3.
What are the key properties of methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]-hydroxymethyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163263107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).