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

C31H33FN2O3 — CID 163262664

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1cc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)ccn1
InChIInChI=1S/C31H33FN2O3/c1-37-29-18-25(12-14-33-29)27-5-2-4-24-17-26(31(35)36)10-11-28(24)30(27)23-8-6-21(7-9-23)16-22-19-34(20-22)15-3-13-32/h6-12,14,17-18,22H,2-5,13,15-16,19-20H2,1H3,(H,35,36)
InChIKeyAERBRBOEOVWXSK-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.92
Rot. Bonds9

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262664) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262664
Molecular FormulaC31H33FN2O3
Molecular Weight500.61 g/mol
Exact Mass500.25
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1cc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)ccn1
InChIInChI=1S/C31H33FN2O3/c1-37-29-18-25(12-14-33-29)27-5-2-4-24-17-26(31(35)36)10-11-28(24)30(27)23-8-6-21(7-9-23)16-22-19-34(20-22)15-3-13-32/h6-12,14,17-18,22H,2-5,13,15-16,19-20H2,1H3,(H,35,36)
InChIKeyAERBRBOEOVWXSK-UHFFFAOYSA-N
XLogP5.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262664) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COc1cc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)ccn1.
What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is AERBRBOEOVWXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O3/c1-37-29-18-25(12-14-33-29)27-5-2-4-24-17-26(31(35)36)10-11-28(24)30(27)23-8-6-21(7-9-23)16-22-19-34(20-22)15-3-13-32/h6-12,14,17-18,22H,2-5,13,15-16,19-20H2,1H3,(H,35,36).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 500.61 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).