[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone

C22H27FN2O2 — CID 51592613

IUPAC[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(C(=O)c3ccccc3F)CC1)C2
InChIInChI=1S/C22H27FN2O2/c1-15-21(2,3)16-8-9-22(15,14-16)20(27)25-12-10-24(11-13-25)19(26)17-6-4-5-7-18(17)23/h4-7,16H,1,8-14H2,2-3H3/t16-,22-/m1/s1
InChIKeyLAXFVIWMSHUGQK-OPAMFIHVSA-N
MW370.47 g/mol
LogP3.49
Rot. Bonds2

About [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone

[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 51592613) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID51592613
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(C(=O)c3ccccc3F)CC1)C2
InChIInChI=1S/C22H27FN2O2/c1-15-21(2,3)16-8-9-22(15,14-16)20(27)25-12-10-24(11-13-25)19(26)17-6-4-5-7-18(17)23/h4-7,16H,1,8-14H2,2-3H3/t16-,22-/m1/s1
InChIKeyLAXFVIWMSHUGQK-OPAMFIHVSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 98138238
ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate
CID 19245320
[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 98138309
2,3-dihydroindol-1-yl-(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methanone
CID 2950902
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]methanone
CID 56893919
N'-(2-methoxybenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728572
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 46972679
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 136546158
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone (CID 51592613) is [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone is C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(C(=O)c3ccccc3F)CC1)C2.
What is the InChIKey of [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is LAXFVIWMSHUGQK-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-15-21(2,3)16-8-9-22(15,14-16)20(27)25-12-10-24(11-13-25)19(26)17-6-4-5-7-18(17)23/h4-7,16H,1,8-14H2,2-3H3/t16-,22-/m1/s1.
What are the key properties of [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 370.47 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 51592613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).