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

C33H38F2N2O2 — CID 139396576

IUPAC6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(N)c(F)c3CCC2)c(C)c1
InChIInChI=1S/C33H38F2N2O2/c1-3-38-25-12-13-27(22(2)20-25)28-6-4-7-30-29(14-15-31(36)33(30)35)32(28)23-8-10-24(11-9-23)39-26-16-19-37(21-26)18-5-17-34/h8-15,20,26H,3-7,16-19,21,36H2,1-2H3/t26-/m0/s1
InChIKeyOPMDMPSZLCOGJF-SANMLTNESA-N
MW532.68 g/mol
LogP7.22
Rot. Bonds9

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

6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 139396576) has the molecular formula C33H38F2N2O2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID139396576
Molecular FormulaC33H38F2N2O2
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Name6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(N)c(F)c3CCC2)c(C)c1
InChIInChI=1S/C33H38F2N2O2/c1-3-38-25-12-13-27(22(2)20-25)28-6-4-7-30-29(14-15-31(36)33(30)35)32(28)23-8-10-24(11-9-23)39-26-16-19-37(21-26)18-5-17-34/h8-15,20,26H,3-7,16-19,21,36H2,1-2H3/t26-/m0/s1
InChIKeyOPMDMPSZLCOGJF-SANMLTNESA-N
XLogP7.22
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The IUPAC name of 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 139396576) is 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.
What is the SMILES notation for 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The canonical SMILES for 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is CCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(N)c(F)c3CCC2)c(C)c1.
What is the InChIKey of 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The InChIKey is OPMDMPSZLCOGJF-SANMLTNESA-N. The full InChI is InChI=1S/C33H38F2N2O2/c1-3-38-25-12-13-27(22(2)20-25)28-6-4-7-30-29(14-15-31(36)33(30)35)32(28)23-8-10-24(11-9-23)39-26-16-19-37(21-26)18-5-17-34/h8-15,20,26H,3-7,16-19,21,36H2,1-2H3/t26-/m0/s1.
What are the key properties of 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 532.68 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methylphenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 139396576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).