4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol

C22H25ClFN3O — CID 143040746

IUPAC4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol
SMILESC=CC(Cl)C=C/C=C(\C)c1c2c(nn1Cc1ccc(O)c(F)c1)CCNCC2
InChIInChI=1S/C22H25ClFN3O/c1-3-17(23)6-4-5-15(2)22-18-9-11-25-12-10-20(18)26-27(22)14-16-7-8-21(28)19(24)13-16/h3-8,13,17,25,28H,1,9-12,14H2,2H3/b6-4?,15-5+
InChIKeyLNEYIKHMLJMLFQ-DERRZNSPSA-N
MW401.91 g/mol
LogP4.22
Rot. Bonds6

About 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol

4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol (PubChem CID 143040746) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol
PubChem CID143040746
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol
SMILESC=CC(Cl)C=C/C=C(\C)c1c2c(nn1Cc1ccc(O)c(F)c1)CCNCC2
InChIInChI=1S/C22H25ClFN3O/c1-3-17(23)6-4-5-15(2)22-18-9-11-25-12-10-20(18)26-27(22)14-16-7-8-21(28)19(24)13-16/h3-8,13,17,25,28H,1,9-12,14H2,2H3/b6-4?,15-5+
InChIKeyLNEYIKHMLJMLFQ-DERRZNSPSA-N
XLogP4.22
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
The IUPAC name of 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol (CID 143040746) is 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol is C=CC(Cl)C=C/C=C(\C)c1c2c(nn1Cc1ccc(O)c(F)c1)CCNCC2.
What is the InChIKey of 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
The InChIKey is LNEYIKHMLJMLFQ-DERRZNSPSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-3-17(23)6-4-5-15(2)22-18-9-11-25-12-10-20(18)26-27(22)14-16-7-8-21(28)19(24)13-16/h3-8,13,17,25,28H,1,9-12,14H2,2H3/b6-4?,15-5+.
What are the key properties of 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol has a molecular weight of 401.91 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2E)-6-chloroocta-2,4,7-trien-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol is sourced from PubChem (CID 143040746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).