[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone

C19H22FNO — CID 139029032

IUPAC[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C3CCC2CC(=CC2CC2)C3)cc1F
InChIInChI=1S/C19H22FNO/c1-12-2-5-15(11-18(12)20)19(22)21-16-6-7-17(21)10-14(9-16)8-13-3-4-13/h2,5,8,11,13,16-17H,3-4,6-7,9-10H2,1H3
InChIKeyMAJBHRRLUCNHBN-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.24
Rot. Bonds2

About [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone

[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 139029032) has the molecular formula C19H22FNO and a molecular weight of 299.39 g/mol. Its IUPAC name is [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID139029032
Molecular FormulaC19H22FNO
Molecular Weight299.39 g/mol
Exact Mass299.17
IUPAC Name[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C3CCC2CC(=CC2CC2)C3)cc1F
InChIInChI=1S/C19H22FNO/c1-12-2-5-15(11-18(12)20)19(22)21-16-6-7-17(21)10-14(9-16)8-13-3-4-13/h2,5,8,11,13,16-17H,3-4,6-7,9-10H2,1H3
InChIKeyMAJBHRRLUCNHBN-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(dimethylamino)phenyl]methanone
CID 139028884
N-[8-(3-fluoro-4-methylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 156610325
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
(3-fluoro-4-methylphenyl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165031
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
CID 100766056
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone (CID 139029032) is [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2C3CCC2CC(=CC2CC2)C3)cc1F.
What is the InChIKey of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is MAJBHRRLUCNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO/c1-12-2-5-15(11-18(12)20)19(22)21-16-6-7-17(21)10-14(9-16)8-13-3-4-13/h2,5,8,11,13,16-17H,3-4,6-7,9-10H2,1H3.
What are the key properties of [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone?
[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 299.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 139029032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).