2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide

C32H34F2N2O3 — CID 130232811

IUPAC2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C32H34F2N2O3/c1-35-32(38)29-12-8-23(19-30(29)34)27-5-2-4-22-18-24(37)9-13-28(22)31(27)21-6-10-25(11-7-21)39-26-14-17-36(20-26)16-3-15-33/h6-13,18-19,26,37H,2-5,14-17,20H2,1H3,(H,35,38)/t26-/m0/s1
InChIKeyWPBLAHHCHOUKDX-SANMLTNESA-N
MW532.63 g/mol
LogP6.00
Rot. Bonds8

About 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide

2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide (PubChem CID 130232811) has the molecular formula C32H34F2N2O3 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide
PubChem CID130232811
Molecular FormulaC32H34F2N2O3
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Name2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C32H34F2N2O3/c1-35-32(38)29-12-8-23(19-30(29)34)27-5-2-4-22-18-24(37)9-13-28(22)31(27)21-6-10-25(11-7-21)39-26-14-17-36(20-26)16-3-15-33/h6-13,18-19,26,37H,2-5,14-17,20H2,1H3,(H,35,38)/t26-/m0/s1
InChIKeyWPBLAHHCHOUKDX-SANMLTNESA-N
XLogP6.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide (CID 130232811) is 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide?
The InChIKey is WPBLAHHCHOUKDX-SANMLTNESA-N. The full InChI is InChI=1S/C32H34F2N2O3/c1-35-32(38)29-12-8-23(19-30(29)34)27-5-2-4-22-18-24(37)9-13-28(22)31(27)21-6-10-25(11-7-21)39-26-14-17-36(20-26)16-3-15-33/h6-13,18-19,26,37H,2-5,14-17,20H2,1H3,(H,35,38)/t26-/m0/s1.
What are the key properties of 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide?
2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide has a molecular weight of 532.63 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylbenzamide is sourced from PubChem (CID 130232811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).