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

C30H36FNO3 — CID 130232932

IUPAC4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one
SMILESO=C1CCC(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)CC1
InChIInChI=1S/C30H36FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-12-7-22(8-13-26)30-28(21-5-9-24(33)10-6-21)4-1-3-23-19-25(34)11-14-29(23)30/h7-8,11-14,19,21,27,34H,1-6,9-10,15-18,20H2/t27-/m0/s1
InChIKeyZDZNEWSZESXJIR-MHZLTWQESA-N
MW477.62 g/mol
LogP6.10
Rot. Bonds7

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

4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one (PubChem CID 130232932) has the molecular formula C30H36FNO3 and a molecular weight of 477.62 g/mol. Its IUPAC name is 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one
PubChem CID130232932
Molecular FormulaC30H36FNO3
Molecular Weight477.62 g/mol
Exact Mass477.27
IUPAC Name4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one
SMILESO=C1CCC(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)CC1
InChIInChI=1S/C30H36FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-12-7-22(8-13-26)30-28(21-5-9-24(33)10-6-21)4-1-3-23-19-25(34)11-14-29(23)30/h7-8,11-14,19,21,27,34H,1-6,9-10,15-18,20H2/t27-/m0/s1
InChIKeyZDZNEWSZESXJIR-MHZLTWQESA-N
XLogP6.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one?
The IUPAC name of 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one (CID 130232932) is 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one?
The canonical SMILES for 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one is O=C1CCC(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)CC1.
What is the InChIKey of 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one?
The InChIKey is ZDZNEWSZESXJIR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36FNO3/c31-16-2-17-32-18-15-27(20-32)35-26-12-7-22(8-13-26)30-28(21-5-9-24(33)10-6-21)4-1-3-23-19-25(34)11-14-29(23)30/h7-8,11-14,19,21,27,34H,1-6,9-10,15-18,20H2/t27-/m0/s1.
What are the key properties of 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one?
4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one has a molecular weight of 477.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]cyclohexan-1-one is sourced from PubChem (CID 130232932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).