(13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one

C21H30ClFN2O2 — CID 24756588

IUPAC(13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one
SMILESO=C1CCCCCCCCCC/C(=N/OCc2c(F)cccc2Cl)CCN1
InChIInChI=1S/C21H30ClFN2O2/c22-19-11-9-12-20(23)18(19)16-27-25-17-10-7-5-3-1-2-4-6-8-13-21(26)24-15-14-17/h9,11-12H,1-8,10,13-16H2,(H,24,26)/b25-17-
InChIKeyFWNBOUXIDQPHIJ-UQQQWYQISA-N
MW396.93 g/mol
LogP5.77
Rot. Bonds3

About (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one

(13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one (PubChem CID 24756588) has the molecular formula C21H30ClFN2O2 and a molecular weight of 396.93 g/mol. Its IUPAC name is (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one.

Molecular Properties

Compound Name(13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one
PubChem CID24756588
Molecular FormulaC21H30ClFN2O2
Molecular Weight396.93 g/mol
Exact Mass396.20
IUPAC Name(13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one
SMILESO=C1CCCCCCCCCC/C(=N/OCc2c(F)cccc2Cl)CCN1
InChIInChI=1S/C21H30ClFN2O2/c22-19-11-9-12-20(23)18(19)16-27-25-17-10-7-5-3-1-2-4-6-8-13-21(26)24-15-14-17/h9,11-12H,1-8,10,13-16H2,(H,24,26)/b25-17-
InChIKeyFWNBOUXIDQPHIJ-UQQQWYQISA-N
XLogP5.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one?
The IUPAC name of (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one (CID 24756588) is (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one.
What is the SMILES notation for (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one?
The canonical SMILES for (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one is O=C1CCCCCCCCCC/C(=N/OCc2c(F)cccc2Cl)CCN1.
What is the InChIKey of (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one?
The InChIKey is FWNBOUXIDQPHIJ-UQQQWYQISA-N. The full InChI is InChI=1S/C21H30ClFN2O2/c22-19-11-9-12-20(23)18(19)16-27-25-17-10-7-5-3-1-2-4-6-8-13-21(26)24-15-14-17/h9,11-12H,1-8,10,13-16H2,(H,24,26)/b25-17-.
What are the key properties of (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one?
(13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one has a molecular weight of 396.93 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-13-[(2-chloro-6-fluorophenyl)methoxyimino]-azacyclopentadecan-2-one is sourced from PubChem (CID 24756588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).