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

C32H33FN2O4 — CID 130232316

IUPAC6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2N1
InChIInChI=1S/C32H33FN2O4/c33-14-2-15-35-16-13-26(19-35)39-25-9-5-21(6-10-25)32-27(4-1-3-22-17-24(36)8-11-28(22)32)23-7-12-30-29(18-23)34-31(37)20-38-30/h5-12,17-18,26,36H,1-4,13-16,19-20H2,(H,34,37)/t26-/m0/s1
InChIKeyXRCUOACYAABUMF-SANMLTNESA-N
MW528.62 g/mol
LogP5.83
Rot. Bonds7

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

6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 130232316) has the molecular formula C32H33FN2O4 and a molecular weight of 528.62 g/mol. Its IUPAC name is 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one
PubChem CID130232316
Molecular FormulaC32H33FN2O4
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2N1
InChIInChI=1S/C32H33FN2O4/c33-14-2-15-35-16-13-26(19-35)39-25-9-5-21(6-10-25)32-27(4-1-3-22-17-24(36)8-11-28(22)32)23-7-12-30-29(18-23)34-31(37)20-38-30/h5-12,17-18,26,36H,1-4,13-16,19-20H2,(H,34,37)/t26-/m0/s1
InChIKeyXRCUOACYAABUMF-SANMLTNESA-N
XLogP5.83
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.83
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-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one (CID 130232316) is 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2N1.
What is the InChIKey of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XRCUOACYAABUMF-SANMLTNESA-N. The full InChI is InChI=1S/C32H33FN2O4/c33-14-2-15-35-16-13-26(19-35)39-25-9-5-21(6-10-25)32-27(4-1-3-22-17-24(36)8-11-28(22)32)23-7-12-30-29(18-23)34-31(37)20-38-30/h5-12,17-18,26,36H,1-4,13-16,19-20H2,(H,34,37)/t26-/m0/s1.
What are the key properties of 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one?
6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 528.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-6-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 130232316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).