(1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

C19H19FN2O — CID 89134504

IUPAC(1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESC=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@@]23CC13C
InChIInChI=1S/C19H19FN2O/c1-3-10-21-16-15(12-8-9-19(16)11-18(12,19)2)17(23)22(21)14-7-5-4-6-13(14)20/h3-7,12H,1,8-11H2,2H3/t12-,18?,19-/m1/s1
InChIKeyAFDUZVJZNUYWPF-JBGCVABZSA-N
MW310.37 g/mol
LogP3.50
Rot. Bonds3

About (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

(1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (PubChem CID 89134504) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.

Molecular Properties

Compound Name(1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
PubChem CID89134504
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name(1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESC=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@@]23CC13C
InChIInChI=1S/C19H19FN2O/c1-3-10-21-16-15(12-8-9-19(16)11-18(12,19)2)17(23)22(21)14-7-5-4-6-13(14)20/h3-7,12H,1,8-11H2,2H3/t12-,18?,19-/m1/s1
InChIKeyAFDUZVJZNUYWPF-JBGCVABZSA-N
XLogP3.50
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The IUPAC name of (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (CID 89134504) is (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.
What is the SMILES notation for (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The canonical SMILES for (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is C=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@@]23CC13C.
What is the InChIKey of (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The InChIKey is AFDUZVJZNUYWPF-JBGCVABZSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-3-10-21-16-15(12-8-9-19(16)11-18(12,19)2)17(23)22(21)14-7-5-4-6-13(14)20/h3-7,12H,1,8-11H2,2H3/t12-,18?,19-/m1/s1.
What are the key properties of (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
(1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one has a molecular weight of 310.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(2-fluorophenyl)-8-methyl-3-prop-2-enyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is sourced from PubChem (CID 89134504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).