(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C22H27FN2O — CID 70685860

IUPAC(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C22H27FN2O/c23-18-8-5-15(6-9-18)13-16-7-10-20-19-4-2-12-24-11-1-3-17(21(19)24)14-25(20)22(16)26/h5-6,8-9,13,17,19-21H,1-4,7,10-12,14H2/b16-13+/t17-,19+,20+,21-/m0/s1
InChIKeyMGMNYYKFIGONDM-ORBNHADYSA-N
MW354.47 g/mol
LogP3.70
Rot. Bonds1

About (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 70685860) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID70685860
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C22H27FN2O/c23-18-8-5-15(6-9-18)13-16-7-10-20-19-4-2-12-24-11-1-3-17(21(19)24)14-25(20)22(16)26/h5-6,8-9,13,17,19-21H,1-4,7,10-12,14H2/b16-13+/t17-,19+,20+,21-/m0/s1
InChIKeyMGMNYYKFIGONDM-ORBNHADYSA-N
XLogP3.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 70685860) is (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1/C(=C/c2ccc(F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is MGMNYYKFIGONDM-ORBNHADYSA-N. The full InChI is InChI=1S/C22H27FN2O/c23-18-8-5-15(6-9-18)13-16-7-10-20-19-4-2-12-24-11-1-3-17(21(19)24)14-25(20)22(16)26/h5-6,8-9,13,17,19-21H,1-4,7,10-12,14H2/b16-13+/t17-,19+,20+,21-/m0/s1.
What are the key properties of (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 354.47 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 70685860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).