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

C29H31FN2O2 — CID 137194225

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccncc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H31FN2O2/c30-14-2-17-32-18-13-26(20-32)34-25-8-5-22(6-9-25)29-27(21-11-15-31-16-12-21)4-1-3-23-19-24(33)7-10-28(23)29/h5-12,15-16,19,26,33H,1-4,13-14,17-18,20H2/t26-/m0/s1
InChIKeyVQJJJXIRLQIHGO-SANMLTNESA-N
MW458.58 g/mol
LogP5.90
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 137194225) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID137194225
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccncc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H31FN2O2/c30-14-2-17-32-18-13-26(20-32)34-25-8-5-22(6-9-25)29-27(21-11-15-31-16-12-21)4-1-3-23-19-24(33)7-10-28(23)29/h5-12,15-16,19,26,33H,1-4,13-14,17-18,20H2/t26-/m0/s1
InChIKeyVQJJJXIRLQIHGO-SANMLTNESA-N
XLogP5.90
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 137194225) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-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-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccncc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is VQJJJXIRLQIHGO-SANMLTNESA-N. The full InChI is InChI=1S/C29H31FN2O2/c30-14-2-17-32-18-13-26(20-32)34-25-8-5-22(6-9-25)29-27(21-11-15-31-16-12-21)4-1-3-23-19-24(33)7-10-28(23)29/h5-12,15-16,19,26,33H,1-4,13-14,17-18,20H2/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 458.58 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-pyridin-4-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 137194225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).