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

C34H39FN2O3 — CID 130233408

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(N3CCOCC3)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C34H39FN2O3/c35-16-2-17-36-18-15-31(24-36)40-30-12-7-26(8-13-30)34-32(4-1-3-27-23-29(38)11-14-33(27)34)25-5-9-28(10-6-25)37-19-21-39-22-20-37/h5-14,23,31,38H,1-4,15-22,24H2/t31-/m0/s1
InChIKeySEVXNKJKNVUGJK-HKBQPEDESA-N
MW542.70 g/mol
LogP6.34
Rot. Bonds8

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130233408) has the molecular formula C34H39FN2O3 and a molecular weight of 542.70 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130233408
Molecular FormulaC34H39FN2O3
Molecular Weight542.70 g/mol
Exact Mass542.29
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(N3CCOCC3)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C34H39FN2O3/c35-16-2-17-36-18-15-31(24-36)40-30-12-7-26(8-13-30)34-32(4-1-3-27-23-29(38)11-14-33(27)34)25-5-9-28(10-6-25)37-19-21-39-22-20-37/h5-14,23,31,38H,1-4,15-22,24H2/t31-/m0/s1
InChIKeySEVXNKJKNVUGJK-HKBQPEDESA-N
XLogP6.34
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130233408) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc(N3CCOCC3)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is SEVXNKJKNVUGJK-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39FN2O3/c35-16-2-17-36-18-15-31(24-36)40-30-12-7-26(8-13-30)34-32(4-1-3-27-23-29(38)11-14-33(27)34)25-5-9-28(10-6-25)37-19-21-39-22-20-37/h5-14,23,31,38H,1-4,15-22,24H2/t31-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 542.70 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).