1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol

C30H25FN4O — CID 134603899

IUPAC1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
SMILESC=C(O)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3Cc4cn[nH]c4C3)c(F)cc2C1=C
InChIInChI=1S/C30H25FN4O/c1-19-25-12-27(31)30(35-16-24-14-32-33-28(24)18-35)13-29(25)34(17-26(19)20(2)36)15-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-14,17,36H,1-2,15-16,18H2,(H,32,33)
InChIKeyAAGZRQSKAOEVER-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.72
Rot. Bonds5

About 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol

1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol (PubChem CID 134603899) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol.

Molecular Properties

Compound Name1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
PubChem CID134603899
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
SMILESC=C(O)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3Cc4cn[nH]c4C3)c(F)cc2C1=C
InChIInChI=1S/C30H25FN4O/c1-19-25-12-27(31)30(35-16-24-14-32-33-28(24)18-35)13-29(25)34(17-26(19)20(2)36)15-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-14,17,36H,1-2,15-16,18H2,(H,32,33)
InChIKeyAAGZRQSKAOEVER-UHFFFAOYSA-N
XLogP6.72
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
The IUPAC name of 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol (CID 134603899) is 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol.
What is the SMILES notation for 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
The canonical SMILES for 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol is C=C(O)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3Cc4cn[nH]c4C3)c(F)cc2C1=C.
What is the InChIKey of 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
The InChIKey is AAGZRQSKAOEVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O/c1-19-25-12-27(31)30(35-16-24-14-32-33-28(24)18-35)13-29(25)34(17-26(19)20(2)36)15-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-14,17,36H,1-2,15-16,18H2,(H,32,33).
What are the key properties of 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol?
1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol has a molecular weight of 476.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol is sourced from PubChem (CID 134603899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).