5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C31H34FNO2 — CID 163263072

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(C1CC13CCC3)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C31H34FNO2/c32-14-3-15-33-19-22(20-33)16-21-6-8-23(9-7-21)29-26-11-10-25(30(34)35)17-24(26)4-1-5-27(29)28-18-31(28)12-2-13-31/h6-11,16-17,28H,1-5,12-15,18-20H2,(H,34,35)
InChIKeyNUTNFBKXRFWGJF-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.77
Rot. Bonds7

About 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163263072) has the molecular formula C31H34FNO2 and a molecular weight of 471.62 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163263072
Molecular FormulaC31H34FNO2
Molecular Weight471.62 g/mol
Exact Mass471.26
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(C1CC13CCC3)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C31H34FNO2/c32-14-3-15-33-19-22(20-33)16-21-6-8-23(9-7-21)29-26-11-10-25(30(34)35)17-24(26)4-1-5-27(29)28-18-31(28)12-2-13-31/h6-11,16-17,28H,1-5,12-15,18-20H2,(H,34,35)
InChIKeyNUTNFBKXRFWGJF-UHFFFAOYSA-N
XLogP6.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163263072) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(C1CC13CCC3)=C2c1ccc(C=C2CN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is NUTNFBKXRFWGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO2/c32-14-3-15-33-19-22(20-33)16-21-6-8-23(9-7-21)29-26-11-10-25(30(34)35)17-24(26)4-1-5-27(29)28-18-31(28)12-2-13-31/h6-11,16-17,28H,1-5,12-15,18-20H2,(H,34,35).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 471.62 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-spiro[2.3]hexan-2-yl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163263072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).