5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

C33H40FNO — CID 130357507

IUPAC5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCC1=C(C2=C(c3ccc(CC[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)C=CCC1
InChIInChI=1S/C33H40FNO/c1-24-6-2-3-8-30(24)32-9-4-7-28-22-29(36)16-17-31(28)33(32)27-14-12-25(13-15-27)10-11-26-18-21-35(23-26)20-5-19-34/h3,8,12-17,22,26,36H,2,4-7,9-11,18-21,23H2,1H3/t26-/m0/s1
InChIKeyYJVUVFNEBWENHL-SANMLTNESA-N
MW485.69 g/mol
LogP7.81
Rot. Bonds8

About 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130357507) has the molecular formula C33H40FNO and a molecular weight of 485.69 g/mol. Its IUPAC name is 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130357507
Molecular FormulaC33H40FNO
Molecular Weight485.69 g/mol
Exact Mass485.31
IUPAC Name5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCC1=C(C2=C(c3ccc(CC[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)C=CCC1
InChIInChI=1S/C33H40FNO/c1-24-6-2-3-8-30(24)32-9-4-7-28-22-29(36)16-17-31(28)33(32)27-14-12-25(13-15-27)10-11-26-18-21-35(23-26)20-5-19-34/h3,8,12-17,22,26,36H,2,4-7,9-11,18-21,23H2,1H3/t26-/m0/s1
InChIKeyYJVUVFNEBWENHL-SANMLTNESA-N
XLogP7.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130357507) is 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is CC1=C(C2=C(c3ccc(CC[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)C=CCC1.
What is the InChIKey of 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is YJVUVFNEBWENHL-SANMLTNESA-N. The full InChI is InChI=1S/C33H40FNO/c1-24-6-2-3-8-30(24)32-9-4-7-28-22-29(36)16-17-31(28)33(32)27-14-12-25(13-15-27)10-11-26-18-21-35(23-26)20-5-19-34/h3,8,12-17,22,26,36H,2,4-7,9-11,18-21,23H2,1H3/t26-/m0/s1.
What are the key properties of 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 485.69 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]ethyl]phenyl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130357507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).