methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C33H40F2N2O2 — CID 163262873

IUPACmethyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(C1CCCC(C)(C)C1)=C2c1ncc(C=C2CN(CCCF)C2)cc1F
InChIInChI=1S/C33H40F2N2O2/c1-33(2)12-5-8-26(18-33)27-9-4-7-24-17-25(32(38)39-3)10-11-28(24)30(27)31-29(35)16-22(19-36-31)15-23-20-37(21-23)14-6-13-34/h10-11,15-17,19,26H,4-9,12-14,18,20-21H2,1-3H3
InChIKeyFTAUOGBYEOFWKH-UHFFFAOYSA-N
MW534.69 g/mol
LogP7.42
Rot. Bonds7

About methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262873) has the molecular formula C33H40F2N2O2 and a molecular weight of 534.69 g/mol. Its IUPAC name is methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262873
Molecular FormulaC33H40F2N2O2
Molecular Weight534.69 g/mol
Exact Mass534.31
IUPAC Namemethyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(C1CCCC(C)(C)C1)=C2c1ncc(C=C2CN(CCCF)C2)cc1F
InChIInChI=1S/C33H40F2N2O2/c1-33(2)12-5-8-26(18-33)27-9-4-7-24-17-25(32(38)39-3)10-11-28(24)30(27)31-29(35)16-22(19-36-31)15-23-20-37(21-23)14-6-13-34/h10-11,15-17,19,26H,4-9,12-14,18,20-21H2,1-3H3
InChIKeyFTAUOGBYEOFWKH-UHFFFAOYSA-N
XLogP7.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262873) is methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(C1CCCC(C)(C)C1)=C2c1ncc(C=C2CN(CCCF)C2)cc1F.
What is the InChIKey of methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is FTAUOGBYEOFWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N2O2/c1-33(2)12-5-8-26(18-33)27-9-4-7-24-17-25(32(38)39-3)10-11-28(24)30(27)31-29(35)16-22(19-36-31)15-23-20-37(21-23)14-6-13-34/h10-11,15-17,19,26H,4-9,12-14,18,20-21H2,1-3H3.
What are the key properties of methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 534.69 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,3-dimethylcyclohexyl)-5-[3-fluoro-5-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-2-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).