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

C32H36ClFN2O3 — CID 130232393

IUPAC6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
SMILESCl.Oc1ccc2c(c1)CCCC(c1ccc3c(c1)NCCO3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H35FN2O3.ClH/c33-14-2-16-35-17-13-27(21-35)38-26-9-5-22(6-10-26)32-28(4-1-3-23-19-25(36)8-11-29(23)32)24-7-12-31-30(20-24)34-15-18-37-31;/h5-12,19-20,27,34,36H,1-4,13-18,21H2;1H/t27-;/m0./s1
InChIKeyBPFUXUFEGXYINB-YCBFMBTMSA-N
MW551.10 g/mol
LogP6.73
Rot. Bonds7

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

6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride (PubChem CID 130232393) has the molecular formula C32H36ClFN2O3 and a molecular weight of 551.10 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
PubChem CID130232393
Molecular FormulaC32H36ClFN2O3
Molecular Weight551.10 g/mol
Exact Mass550.24
IUPAC Name6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
SMILESCl.Oc1ccc2c(c1)CCCC(c1ccc3c(c1)NCCO3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H35FN2O3.ClH/c33-14-2-16-35-17-13-27(21-35)38-26-9-5-22(6-10-26)32-28(4-1-3-23-19-25(36)8-11-29(23)32)24-7-12-31-30(20-24)34-15-18-37-31;/h5-12,19-20,27,34,36H,1-4,13-18,21H2;1H/t27-;/m0./s1
InChIKeyBPFUXUFEGXYINB-YCBFMBTMSA-N
XLogP6.73
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.10
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
The IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride (CID 130232393) is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
The canonical SMILES for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride is Cl.Oc1ccc2c(c1)CCCC(c1ccc3c(c1)NCCO3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
The InChIKey is BPFUXUFEGXYINB-YCBFMBTMSA-N. The full InChI is InChI=1S/C32H35FN2O3.ClH/c33-14-2-16-35-17-13-27(21-35)38-26-9-5-22(6-10-26)32-28(4-1-3-23-19-25(36)8-11-29(23)32)24-7-12-31-30(20-24)34-15-18-37-31;/h5-12,19-20,27,34,36H,1-4,13-18,21H2;1H/t27-;/m0./s1.
What are the key properties of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride?
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride has a molecular weight of 551.10 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride is sourced from PubChem (CID 130232393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).