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

C29H30ClFN2O2 — CID 130232767

IUPAC6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(Cl)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H30ClFN2O2/c30-28-12-7-22(18-32-28)26-4-1-3-21-17-23(34)8-11-27(21)29(26)20-5-9-24(10-6-20)35-25-13-16-33(19-25)15-2-14-31/h5-12,17-18,25,34H,1-4,13-16,19H2/t25-/m0/s1
InChIKeyONJQJJGJTMUHSE-VWLOTQADSA-N
MW493.02 g/mol
LogP6.55
Rot. Bonds7

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

6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232767) has the molecular formula C29H30ClFN2O2 and a molecular weight of 493.02 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232767
Molecular FormulaC29H30ClFN2O2
Molecular Weight493.02 g/mol
Exact Mass492.20
IUPAC Name6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc(Cl)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H30ClFN2O2/c30-28-12-7-22(18-32-28)26-4-1-3-21-17-23(34)8-11-27(21)29(26)20-5-9-24(10-6-20)35-25-13-16-33(19-25)15-2-14-31/h5-12,17-18,25,34H,1-4,13-16,19H2/t25-/m0/s1
InChIKeyONJQJJGJTMUHSE-VWLOTQADSA-N
XLogP6.55
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232767) is 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc(Cl)nc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is ONJQJJGJTMUHSE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30ClFN2O2/c30-28-12-7-22(18-32-28)26-4-1-3-21-17-23(34)8-11-27(21)29(26)20-5-9-24(10-6-20)35-25-13-16-33(19-25)15-2-14-31/h5-12,17-18,25,34H,1-4,13-16,19H2/t25-/m0/s1.
What are the key properties of 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 493.02 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).